Home Page Flashcards Ethyl 3-methylthiopropionate C6H12O2S structure - Flashcards

Ethyl 3-methylthiopropionate C6H12O2S structure – Flashcards

Flashcard maker : Anthony Richie

Contents

Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Experimental Refraction Index:
Appearance:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₆H₁₂O₂S
Average mass	148.223 Da
Density	1.0±0.1 g/cm³
Boiling Point	200.5±23.0 °C at 760 mmHg
Flash Point	81.0±10.6 °C
Molar Refractivity	39.6±0.3 cm³
Polarizability	15.7±0.5 10^-24cm³
Surface Tension	32.5±3.0 dyne/cm
Molar Volume	145.0±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Experimental Physico-chemical Properties

Experimental Boiling Point:

197 °C Alfa Aesar

89-91 °C / 15 mm Hg (223.0083-225.6802 °C / 760 mmHg)
Food and Agriculture Organization of the United Nations Ethyl 3-(methylthio)propionate

197 °C Alfa Aesar A11742

197 °C (Literature) LabNetwork LN00226191

18 °C / 88 mmHg (79.1439 °C / 760 mmHg)
FooDB FDB020145

Experimental Flash Point:

79 °C Alfa Aesar

79 °C Alfa Aesar

79 °F (26.1111 °C)
Alfa Aesar A11742

81 °C LabNetwork LN00226191
Experimental Gravity:

1.03 g/mL Alfa Aesar A11742
Experimental Refraction Index:

1.461 Alfa Aesar A11742

1.457-1.463 Food and Agriculture Organization of the United Nations Ethyl 3-(methylthio)propionate

Miscellaneous
- Appearance:
  
  colourless to pale yellow liquid with onion-like, fruity, sweet odour Food and Agriculture Organization of the United Nations Ethyl 3-(methylthio)propionate
- Safety:
  
  CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A11742

Gas Chromatography

Retention Index (Kovats):

1036 (estimated with error: 89) NIST Spectra mainlib_99444, replib_152196

1069 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 210 C; Start time: 4 min; CAS no: 13327565; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.R.; Buttery, R.G.; Flath, R.A., Volatile constituents of Asian pear (Pyrus serotina), J. Agric. Food Chem., 40, 1992, 1925-1929.) NIST Spectra nist ri

1071 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 210 C; Start time: 4 min; CAS no: 13327565; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.R.; Buttery, R.G.; Flath, R.A., Volatile constituents of Asian pear (Pyrus serotina), J. Agric. Food Chem., 40, 1992, 1925-1929.) NIST Spectra nist ri

1072 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 210 C; Start time: 4 min; CAS no: 13327565; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.R.; Buttery, R.G.; Flath, R.A., Volatile constituents of Asian pear (Pyrus serotina), J. Agric. Food Chem., 40, 1992, 1925-1929.) NIST Spectra nist ri

1560 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min)=>5C/min => 150C => 8C/min => 240C(25min); CAS no: 13327565; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Rezende, C.M.; Fraga, S.R.G., Chemical and aroma determination of the pulp and seeds of murici (Byrsonima crassifolia L.), J. Braz. Chem. Soc., 14(3), 2003, 425-428.) NIST Spectra nist ri

1580 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 200 C; Start time: 2 min; CAS no: 13327565; Active phase: BP-20; Data type: Kovats RI; Authors: Wyllie, S.G.; Leach, D.N., Aroma volatiles of Cucumis melo cv. golden crispy, J. Agric. Food Chem., 38, 1990, 2042-2044.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1069.3 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 65 C; End T: 280 C; End time: 30 min; Start time: 10 min; CAS no: 13327565; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Joulain, D.; Casazza, A.; Laurent, R.; Portier, D.; Guillamon, N.; Pandya, R.; Le, M.; Viljoen, A., Volatile flavor constituents of fruits from Southern Africa: mobola plum (Parinari curatellifolia), J. Agric. Food Chem., 52, 2004, 2322-2325.) NIST Spectra nist ri

1078 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C (6min) => 2.5C/min => 150C => 90C/min => 250C; CAS no: 13327565; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jordan, M.J.; Shaw, P.E.; Goodner, K.L., Volatile components in aqueous essence and fresh fruit of Cucumis melo cv. Athena (muskmelon) by GC-MS and GC-O, J. Agric. Food Chem., 49, 2001, 5929-5933., Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C => 2C/min =>130C =>4C/min => 250C; CAS no: 13327565; Active phase: HP-1; Carrier gas: N2; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Teai, T.; Claude-Lafontaine, A.; Schippa, C.; Cozzolino, F., Volatile compounds in fresh pulp of pineapple (Ananas comosus [L.] Merr.) from French Polynesia, J. Essent. Oil Res., 13(5), 2001, 314-318.) NIST Spectra nist ri

1070 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; End time: 30 min; CAS no: 13327565; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Peppard, T.L., Volatile flavor constituents of Monstera deliciosa, J. Agric. Food Chem., 40(2), 1992, 257-262.) NIST Spectra nist ri

1072 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 210 C; Start time: 4 min; CAS no: 13327565; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Takeoka, G.; Butter, R.G., Volatile constituents of pineapple (Ananas Comosus [L.] Merr.), in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s), American Chemical Society, Washington, DC, 1989, 223-237.) NIST Spectra nist ri

1075 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 210 C; Start time: 4 min; CAS no: 13327565; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Takeoka, G.; Butter, R.G., Volatile constituents of pineapple (Ananas Comosus [L.] Merr.), in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s), American Chemical Society, Washington, DC, 1989, 223-237.) NIST Spectra nist ri

1080 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 13327565; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Xu, Y.; Fan, W.; Qian, M.C., Characterization of Aroma Compounds in Apple Cider Using Solvent-Assisted Flavor Evaporation and Headspace Solid-Phase Microextraction, J. Agric. Food Chem., 55, 2007, 3051-3057.) NIST Spectra nist ri

1105 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 20 min; Start time: 1 min; CAS no: 13327565; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ledauphin, J.; Guichard, H.; Saint-Clair, J.-F.; Picoche, B.; Barillier, D., Chemical and sensorial aroma characterization of freshly distilled calvados. 2. Identification of volatile compounds and key odorants, J. Agric. Food Chem., 51, 2003, 433-442.) NIST Spectra nist ri

1094 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 13327565; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jordan, M.J.; Goodner, K.L.; Shaw, P.E., Characterization of the aromatic profile in aqueous essence and fruit juice of yellow passion fruit (Passiflora edulis Sims F. Flavicarpa degner) by GC-MS and GC/O, J. Agric. Food Chem., 50, 2002, 1523-1528.) NIST Spectra nist ri

1102 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 13327565; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jordan, M.J.; Goodner, K.L.; Shaw, P.E., Characterization of the aromatic profile in aqueous essence and fruit juice of yellow passion fruit (Passiflora edulis Sims F. Flavicarpa degner) by GC-MS and GC/O, J. Agric. Food Chem., 50, 2002, 1523-1528.) NIST Spectra nist ri

1104.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C (6min) => 2.5C/min => 150C => 90C/min => 250C; CAS no: 13327565; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jordan, M.J.; Shaw, P.E.; Goodner, K.L., Volatile components in aqueous essence and fresh fruit of Cucumis melo cv. Athena (muskmelon) by GC-MS and GC-O, J. Agric. Food Chem., 49, 2001, 5929-5933.) NIST Spectra nist ri

1565 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 13327565; Active phase: EC-1000; Data type: Normal alkane RI; Authors: Delabre, M.-L.; Bendall, J.F., Flavour ingredients from fermented dairy streams, Expression of Multidisciplinary Flavour Sci., , 9999, 375-378.) NIST Spectra nist ri

1562 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 5 min; Start time: 2 min; CAS no: 13327565; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Xu, Y.; Fan, W.; Qian, M.C., Characterization of Aroma Compounds in Apple Cider Using Solvent-Assisted Flavor Evaporation and Headspace Solid-Phase Microextraction, J. Agric. Food Chem., 55, 2007, 3051-3057.) NIST Spectra nist ri

1577 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 200 C; End time: 10 min; Start time: 10 min; CAS no: 13327565; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Alves, G.L.; Franco, M.R.B., Headspace gas chromatography-mass spectrometry of volatile compounds in murici (Byrsonima crassifolia L. Rich), J. Chromatogr. A, 985, 2003, 297-301.) NIST Spectra nist ri

1570 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 13327565; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hayata, Y.; Sakamoto, T.; Kozuka, H.; Sakamoto, K.; Osajima, Y., Analysis of aromatic volatile compounds in ‘Miyabi’ melon (Cucumis melo L.) using the Porapak Q column, J. Jpn. Soc. Hortic. Sci., 71(4), 2002, 517-525.) NIST Spectra nist ri

1581 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 60C => 2C/min =>150C =>4C/min => 220C; CAS no: 13327565; Active phase: Carbowax 20M; Carrier gas: N2; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Teai, T.; Claude-Lafontaine, A.; Schippa, C.; Cozzolino, F., Volatile compounds in fresh pulp of pineapple (Ananas comosus [L.] Merr.) from French Polynesia, J. Essent. Oil Res., 13(5), 2001, 314-318.) NIST Spectra nist ri

1557 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 13327565; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Parada, F.; Duque, C., Studies on the aroma of pinuela fruit pulp (Bromelia plumieri): Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors, J. Hi. Res. Chromatogr., 21(10), 1998, 577-581.) NIST Spectra nist ri

1558 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 13327565; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Parada, F.; Duque, C., Studies on the aroma of pinuela fruit pulp (Bromelia plumieri): Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors, J. Hi. Res. Chromatogr., 21(10), 1998, 577-581.) NIST Spectra nist ri

1560 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 13327565; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Werkhoff, P.; Guntert, M.; Krammer, G.; Sommer, H.; Kaulen, J., Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits, J. Agric. Food Chem., 46, 1998, 1076-1093.) NIST Spectra nist ri

1550 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 180 C; Start time: 4 min; CAS no: 13327565; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Takeoka, G.; Butter, R.G., Volatile constituents of pineapple (Ananas Comosus [L.] Merr.), in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s), American Chemical Society, Washington, DC, 1989, 223-237.) NIST Spectra nist ri

1551 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 180 C; Start time: 4 min; CAS no: 13327565; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Takeoka, G.; Butter, R.G., Volatile constituents of pineapple (Ananas Comosus [L.] Merr.), in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s), American Chemical Society, Washington, DC, 1989, 223-237.) NIST Spectra nist ri

Retention Index (Linear):

1098 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C (1min) =>5C/min => 100C => 10C/min => 250C (9min); CAS no: 13327565; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Beaulieu, J.C.; Grimm, C.C., Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction, J. Agric. Food Chem., 49, 2001, 1345-1352., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 2 min; CAS no: 13327565; Active phase: DB-5; Carrier gas: N2; Phase thickness: 1 um; Data type: Linear RI; Authors: Fang, Y.; Qian, M., Aroma compounds in Oregon Pinot Noir wine determined by aroma extract dilution analysis (AEDA), Flavour Fragr. J., 20, 2005, 22-29.) NIST Spectra nist ri

1571 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; End time: 15 min; Start time: 3 min; CAS no: 13327565; Active phase: DB-Wax Etr; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Aubert C.; Pitrat M., Volatile compounds in the skin and pulp of Queen Anne’s pocket melon, J. Agric. Food Chem., 54, 2006, 8177-8182.) NIST Spectra nist ri

1561 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(5min)=;3C/min=;150C =; 5C/min =; 250C (10min); CAS no: 13327565; Active phase: SOLGel-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Aubert, C.; Baumann, S.; Arguel, H., Optimization of the Analysis of Flavor Volatile Compounds by Liquid-Liquid Microextraction (LLME). Application to the Aroma Analysis of Melons, Peaches, Grapes, Strawberries, and Tomatoes, J. Agric. Food Chem., 53, 2005, 8881-8895.) NIST Spectra nist ri

1580 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 2 min; CAS no: 13327565; Active phase: Stabilwax; Carrier gas: N2; Phase thickness: 1 um; Data type: Linear RI; Authors: Fang, Y.; Qian, M., Aroma compounds in Oregon Pinot Noir wine determined by aroma extract dilution analysis (AEDA), Flavour Fragr. J., 20, 2005, 22-29.) NIST Spectra nist ri

1569 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; End time: 20 min; Start time: 3 min; CAS no: 13327565; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Aubert, C.; Bourger, N., Investigation of volatiles in charentais cantaloupe melons (Cucumis melo Var. cantalupensis). Characterization of aroma constituents in some cultivars, J. Agric. Food Chem., 52, 2004, 4522-4528., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 195 C; End time: 90 min; CAS no: 13327565; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile flavor components in red fermented soybean (Glycine max) curds, J. Agric. Food Chem., 48, 2000, 1803-1809.) NIST Spectra nist ri

1562 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 1.8 K/min; Start T: 35 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 13327565; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5124-5134.) NIST Spectra nist ri

1570 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 10 min; CAS no: 13327565; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Hayata, Y.; Sakamoto, T.; Maneerat, C.; Li, X.; Kozuka, H.; Sakamoto, K., Evaluation of aroma compounds contributing to muskmelon flavor in Porapak Q extracts by aroma extract dilution analysis, J. Agric. Food Chem., 51, 2003, 3415-3418.) NIST Spectra nist ri

1558 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 13327565; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile constituents of green and ripened pineapple (Aanas comosus [L.] Merr.), J. Agric. Food Chem., 40(4), 1992, 599-603.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density:	1.0±0.1 g/cm³
Boiling Point:	200.5±23.0 °C at 760 mmHg
Vapour Pressure:	0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization:	43.7±3.0 kJ/mol
Flash Point:	81.0±10.6 °C
Index of Refraction:	1.459
Molar Refractivity:	39.6±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	1.57
ACD/LogD (pH 5.5):	1.86
ACD/BCF (pH 5.5):	15.19
ACD/KOC (pH 5.5):	243.97
ACD/LogD (pH 7.4):	1.86
ACD/BCF (pH 7.4):	15.19
ACD/KOC (pH 7.4):	243.97
Polar Surface Area:	52 Å²
Polarizability:	15.7±0.5 10^-24cm³
Surface Tension:	32.5±3.0 dyne/cm
Molar Volume:	145.0±3.0 cm³

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 188.10 (Adapted Stein & Brown method)
 Melting Pt (deg C): -21.44 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.65 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4534
 log Kow used: 1.44 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4395.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.30E-006 atm-m3/mole
 Group Method: 1.04E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.796E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.44 (KowWin est)
 Log Kaw used: -3.870 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.310
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8512
 Biowin2 (Non-Linear Model) : 0.9932
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0118 (weeks )
 Biowin4 (Primary Survey Model) : 3.8628 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7640
 Biowin6 (MITI Non-Linear Model): 0.8829
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9268
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 78.9 Pa (0.592 mm Hg)
 Log Koa (Koawin est ): 5.310
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.8E-008 
 Octanol/air (Koa) model: 5.01E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.37E-006 
 Mackay model : 3.04E-006 
 Octanol/air (Koa) model: 4.01E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.7394 E-12 cm3/molecule-sec
 Half-Life = 0.778 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.342 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 2.21E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 40.3
 Log Koc: 1.605 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.020E-001 L/mol-sec
 Kb Half-Life at pH 8: 78.647 days 
 Kb Half-Life at pH 7: 2.153 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.410 (BCF = 2.572)
 log Kow used: 1.44 (estimated)

 Volatilization from Water:
 Henry LC: 1.04E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 686.6 hours (28.61 days)
 Half-Life from Model Lake : 7593 hours (316.4 days)

 Removal In Wastewater Treatment:
 Total removal: 2.01 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.86 percent
 Total to Air: 0.06 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.81 18.7 1000 
 Water 38.3 360 1000 
 Soil 59.8 720 1000 
 Sediment 0.0883 3.24e+003 0 
 Persistence Time: 392 hr

Click to predict properties on the Chemicalize site

Ethyl 3-methylthiopropionate C6H12O2S structure – Flashcards

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Appearance:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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