Home Page Flashcards UNII:93FF0F303R C5H12O structure - Flashcards

UNII:93FF0F303R C₅H₁₂O structure – Flashcards

Flashcard maker : Patrick Thompson

Contents

Experimental Boiling Point:
Experimental Vapor Pressure:
Experimental Flash Point:
Experimental Gravity:
Experimental Refraction Index:
Experimental Solubility:
Appearance:
Safety:
First-Aid:
Exposure Routes:
Symptoms:
Target Organs:
Incompatibility:
Personal Protection:
Exposure Limits:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₅H₁₂O
Average mass	88.148 Da
Density	0.8±0.1 g/cm³
Boiling Point	113.6±8.0 °C at 760 mmHg
Flash Point	26.7±0.0 °C
Molar Refractivity	26.7±0.3 cm³
Polarizability	10.6±0.5 10^-24cm³
Surface Tension	24.2±3.0 dyne/cm
Molar Volume	109.3±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Boiling Point:

Experimental Vapor Pressure:

1 mmHg NIOSH SA4900000
Experimental Flash Point:

26 °C Alfa Aesar

26 °C Alfa Aesar

26 °F (-3.3333 °C)
Alfa Aesar L05347

34 °C SynQuest 77789, 2102-1-03

39 °C LabNetwork LN00239071
Experimental Gravity:

0.818 g/mL Alfa Aesar L05347

0.818 g/mL SynQuest 2102-1-03
Experimental Refraction Index:

1.409 Alfa Aesar L05347

1.406-1.412 Food and Agriculture Organization of the United Nations 3-Methylbutan-2-ol

1.409 SynQuest 77789, 2102-1-03
Experimental Solubility:

? NIOSH SA4900000

Miscellaneous

Appearance:

Colorless liquid with a disagreeable odor. NIOSH SA4900000

Safety:

First-Aid:

Eye: Irrigate immediately Skin: Water flush promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH SA4900000
Exposure Routes:

inhalation, ingestion, skin and/or eye contact NIOSH SA4900000
Symptoms:

Irritation eyes, skin, nose, throat; headache, dizziness; cough, dyspnea (breathing difficulty), nausea, vomiting, diarrhea; skin cracking; in animals: narcosis NIOSH SA4900000
Target Organs:

Eyes, skin, respiratory system, central nervous system NIOSH SA4900000
Incompatibility:

Strong oxidizers NIOSH SA4900000
Personal Protection:

Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation NIOSH SA4900000
Exposure Limits:

NIOSH REL : TWA 100 ppm (360 mg/m 3 ) ST 125 ppm (450 mg/m 3 ) OSHA PEL ?: TWA 100 ppm (360 mg/m 3 ) NIOSH SA4900000

Gas Chromatography

Retention Index (Kovats):

616 (estimated with error: 41) NIST Spectra mainlib_342766, mainlib_107948, mainlib_233629, replib_285376, replib_333816, replib_159898

668 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 598754; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Madden, B.G.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXI. Butanoyl and monochlorobutanoyl esters of lower saturated branched chain and unsaturated alcohols on SE-30 and OV-351 capillary columns, J. Chromatogr., 325, 1985, 61-73., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 598754; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas-liquid chromatography of homologous esters. XXIX. Propanoyl and monochlorpropanoyl esters of lower saturated branched-chain and unsaturated alcohols, J. Chromatogr., 324, 1985, 343-353., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 598754; Active phase: SE-30; Data type: Kovats RI; Authors: Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M., Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography, J. Chromatogr., 472, 1989, 1-92.) NIST Spectra nist ri

683 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 598754; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Madden, B.G.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXI. Butanoyl and monochlorobutanoyl esters of lower saturated branched chain and unsaturated alcohols on SE-30 and OV-351 capillary columns, J. Chromatogr., 325, 1985, 61-73., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 598754; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas-liquid chromatography of homologous esters. XXIX. Propanoyl and monochlorpropanoyl esters of lower saturated branched-chain and unsaturated alcohols, J. Chromatogr., 324, 1985, 343-353., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 60 C; CAS no: 598754; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Madden, B.G.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXI. Butanoyl and monochlorobutanoyl esters of lower saturated branched chain and unsaturated alcohols on SE-30 and OV-351 capillary columns, J. Chromatogr., 325, 1985, 61-73., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 60 C; CAS no: 598754; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas-liquid chromatography of homologous esters. XXIX. Propanoyl and monochlorpropanoyl esters of lower saturated branched-chain and unsaturated alcohols, J. Chromatogr., 324, 1985, 343-353., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 598754; Active phase: SE-30; Data type: Kovats RI; Authors: Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M., Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography, J. Chromatogr., 472, 1989, 1-92., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 60 C; CAS no: 598754; Active phase: SE-30; Data type: Kovats RI; Authors: Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M., Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography, J. Chromatogr., 472, 1989, 1-92.) NIST Spectra nist ri

690 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 598754; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Madden, B.G.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXI. Butanoyl and monochlorobutanoyl esters of lower saturated branched chain and unsaturated alcohols on SE-30 and OV-351 capillary columns, J. Chromatogr., 325, 1985, 61-73., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 598754; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas-liquid chromatography of homologous esters. XXIX. Propanoyl and monochlorpropanoyl esters of lower saturated branched-chain and unsaturated alcohols, J. Chromatogr., 324, 1985, 343-353.) NIST Spectra nist ri

699 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 598754; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Madden, B.G.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXI. Butanoyl and monochlorobutanoyl esters of lower saturated branched chain and unsaturated alcohols on SE-30 and OV-351 capillary columns, J. Chromatogr., 325, 1985, 61-73., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 598754; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas-liquid chromatography of homologous esters. XXIX. Propanoyl and monochlorpropanoyl esters of lower saturated branched-chain and unsaturated alcohols, J. Chromatogr., 324, 1985, 343-353.) NIST Spectra nist ri

670 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 598754; Active phase: SE-30; Carrier gas: Ar; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelfluchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 33, 1984, 6-9.) NIST Spectra nist ri

672 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 598754; Active phase: SE-30; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Zarazir, D.; Chovin, P.; Guiochon, G., Identification of hydroxylic compounds and their derivatives by gas chromatography, Chromatographia, 3, 1970, 180-195.) NIST Spectra nist ri

652 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 598754; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri

656 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 598754; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri

1094 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 598754; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas-liquid chromatography of homologous esters. XXIX. Propanoyl and monochlorpropanoyl esters of lower saturated branched-chain and unsaturated alcohols, J. Chromatogr., 324, 1985, 343-353., Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 598754; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Madden, B.G.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXI. Butanoyl and monochlorobutanoyl esters of lower saturated branched chain and unsaturated alcohols on SE-30 and OV-351 capillary columns, J. Chromatogr., 325, 1985, 61-73.) NIST Spectra nist ri

1100 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 60 C; CAS no: 598754; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas-liquid chromatography of homologous esters. XXIX. Propanoyl and monochlorpropanoyl esters of lower saturated branched-chain and unsaturated alcohols, J. Chromatogr., 324, 1985, 343-353., Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 60 C; CAS no: 598754; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Madden, B.G.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXI. Butanoyl and monochlorobutanoyl esters of lower saturated branched chain and unsaturated alcohols on SE-30 and OV-351 capillary columns, J. Chromatogr., 325, 1985, 61-73.) NIST Spectra nist ri

1108 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 598754; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas-liquid chromatography of homologous esters. XXIX. Propanoyl and monochlorpropanoyl esters of lower saturated branched-chain and unsaturated alcohols, J. Chromatogr., 324, 1985, 343-353., Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 598754; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Madden, B.G.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXI. Butanoyl and monochlorobutanoyl esters of lower saturated branched chain and unsaturated alcohols on SE-30 and OV-351 capillary columns, J. Chromatogr., 325, 1985, 61-73.) NIST Spectra nist ri

1090 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 598754; Active phase: Carbowax 20M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Zarazir, D.; Chovin, P.; Guiochon, G., Identification of hydroxylic compounds and their derivatives by gas chromatography, Chromatographia, 3, 1970, 180-195.) NIST Spectra nist ri

Retention Index (Normal Alkane):

666 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 598754; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Estrada, E.; Gutierrez, Y., Modeling chromatographic parameters by a novel graph theoretical sub-structural approach, J. Chromatogr. A, 858, 1999, 187-199., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 598754; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Feng, H.; Mu, L.-L., Quantitative structure-retention relationships for alkane and its derivatives based on electrotopological state index and molecular shape index, Chem. Ind. Engineering (Chinese), 24(2), 2007, 161-168., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 598754; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) NIST Spectra nist ri

671 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 598754; Active phase: OV-101; Data type: Normal alkane RI; Authors: Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 62, 1990, 2676-2684., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 598754; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

627.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 260 C; CAS no: 598754; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri

675 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.31 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 0 C; End T: 225 C; Start time: 1 min; CAS no: 598754; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: del Rosario, R.; de Lumen, B.O.; Habu, T.; Flath, R.A.; Mon, T.R.; Teranishi, R., Comparison of headspace volatiles from winged beans and soybeans, J. Agric. Food Chem., 32, 1984, 1011-1015., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 598754; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., The Principle of Structural Analogy in the Calculation of Gas Chromatographic Retention Indices using Physico-Chemical Constants of Organic Compounds, Zh. Anal. Khim. (Rus.), 53(1), 1998, 43-49, In original 43-49.) NIST Spectra nist ri

664 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; Start time: 2 min; CAS no: 598754; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rapior, S.; Breheret, S.; Talou, T.; Bessiere, J.-M., Volatile flavor constituents of fresh Marasmius alliaceus (garlic Marasmius), J. Agric. Food Chem., 45, 1997, 820-825.) NIST Spectra nist ri

700 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 200 C; Start time: 2 min; CAS no: 598754; Active phase: HP-5; Data type: Normal alkane RI; Authors: Larsen, T.O.; Frisvad, J.C., Characterization of volatile metabolites from 47 Penicillium taxa, Mycol. Res., 99(10), 1995, 1153-1166.) NIST Spectra nist ri

1089 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: .25 mm; Column length: 30 m; Column type: Capillary; Description: 30C(5min) => 7C/min =>100C(5min) =>1C/min =>130C =>10C/min =>195C(45min); CAS no: 598754; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Narain, N.; Galvao, M.S.; Madruga, M.S., Volatile compounds captured through purge and trap technique in caja-umbu (Spondias sp.) fruits during maturation, Food Chem., 102, 2007, 726-731., 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: 598754; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Parada, F.; Duque, C.; Fujimoto, Y., Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors in Melon de olor fruit pulp (Sicana odorifera), J. Agric. Food Chem., 48, 2000, 6200-6204.) NIST Spectra nist ri

1091 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: .25 mm; Column length: 30 m; Column type: Capillary; Description: 30C(5min) => 7C/min =>100C(5min) =>1C/min =>130C =>10C/min =>195C(45min); CAS no: 598754; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Narain, N.; Galvao, M.S.; Madruga, M.S., Volatile compounds captured through purge and trap technique in caja-umbu (Spondias sp.) fruits during maturation, Food Chem., 102, 2007, 726-731.) NIST Spectra nist ri

1083 (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: 230 C; End time: 10 min; Start time: 10 min; CAS no: 598754; Active phase: TC-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Suhardi, S.; Suzuki, M.; Yoshida, K.; Muto, T.; Fujita, A.; Watanbe, N., Changes in the volatile compounds and in the chemical and physical properties of snake fruit (Salacca edulis Reinw) Cv. Pondoh during maturation, J. Agric. Food Chem., 50, 2002, 7627-7633.) NIST Spectra nist ri

1100 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 210 C; End time: 25 min; Start time: 1 min; CAS no: 598754; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Pollak, F.C.; Berger, R.G., Geosmin and Related Volatiles in Bioreactor-Cultured Streptomyces citreus CBS 109.60, Appl. Environ. Microbiol., 62(4), 1996, 1295-1299.) NIST Spectra nist ri

Retention Index (Linear):

663 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; CAS no: 598754; Active phase: SE-30; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXV. Branched-Chain C3-C5 Alkyl Esters of Halogenated Acetic Acids, J. Chromatogr., 288, 1984, 51-69.) NIST Spectra nist ri

692.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 598754; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

1094 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =;4C/min =;60C =;6C/min =;160C=;20C/min =;200C(1min); CAS no: 598754; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri

1124 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; CAS no: 598754; Active phase: CP-Wax 52CB; Carrier gas: H2; Data type: Linear RI; Authors: Liu, T.-T.; Yang, T.-S.; Wu, C.-M., Changes of volatiles in soy sauce-stewed pork during cold storage and reheating, J. Sci. Food Agric., 81, 2001, 1547-1552.) NIST Spectra nist ri

1118 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 20C (5min) =; 2C/min =;70C =; 4C/min =; 210C; CAS no: 598754; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Yasuhara, A., Identification of Volatile Compounds in Poultry Manure by Gas Chromatography-Mass Spectrometry, J. Chromatogr., 387, 1987, 371-378.) NIST Spectra nist ri

1079 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; CAS no: 598754; Active phase: OV-351; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXV. Branched-Chain C3-C5 Alkyl Esters of Halogenated Acetic Acids, J. Chromatogr., 288, 1984, 51-69.) NIST Spectra nist ri

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

Density:	0.8±0.1 g/cm³
Boiling Point:	113.6±8.0 °C at 760 mmHg
Vapour Pressure:	10.6±0.4 mmHg at 25°C
Enthalpy of Vaporization:	41.0±6.0 kJ/mol
Flash Point:	26.7±0.0 °C
Index of Refraction:	1.403
Molar Refractivity:	26.7±0.3 cm³
#H bond acceptors:	1
#H bond donors:	1
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	1.04
ACD/LogD (pH 5.5):	1.10
ACD/BCF (pH 5.5):	4.01
ACD/KOC (pH 5.5):	93.99
ACD/LogD (pH 7.4):	1.10
ACD/BCF (pH 7.4):	4.01
ACD/KOC (pH 7.4):	93.99
Polar Surface Area:	20 Å²
Polarizability:	10.6±0.5 10^-24cm³
Surface Tension:	24.2±3.0 dyne/cm
Molar Volume:	109.3±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) = 1.19

 Log Kow (Exper. d

UNII:93FF0F303R C₅H₁₂O structure – Flashcards

Experimental Boiling Point:

Experimental Vapor Pressure:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Experimental Solubility:

Appearance:

Safety:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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UNII:93FF0F303R C5H12O structure – Flashcards

Experimental Boiling Point:

Experimental Vapor Pressure:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Experimental Solubility:

Appearance:

Safety:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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UNII:93FF0F303R C₅H₁₂O structure – Flashcards