methyl n-methylanthranilate C9H11NO2 structure – Flashcards
Flashcard maker : Jill Lopez
Contents
| Molecular Formula | C9H11NO2 |
| Average mass | 165.189 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 252.4±13.0 °C at 760 mmHg |
| Flash Point | 106.5±19.8 °C |
| Molar Refractivity | 47.6±0.3 cm3 |
| Polarizability | 18.9±0.5 10-24cm3 |
| Surface Tension | 40.8±3.0 dyne/cm |
| Molar Volume | 146.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
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Experimental Melting Point:
17-19 °C SynQuest 17-19 °C Alfa Aesar 19 °C Jean-Claude Bradley Open Melting Point Dataset 26860 18 °C Jean-Claude Bradley Open Melting Point Dataset 7687 17-19 °C Alfa Aesar B20233 17-19 °C SynQuest 62164, 4H56-1-5G 17-19 °C LabNetwork LN00224931 19 °C FooDB FDB012455 -
Experimental Boiling Point:
256-258 °C Alfa Aesar 256-258 °C Alfa Aesar B20233 256-258 °C SynQuest 62164, 4H56-1-5G 256 °C LabNetwork LN00224931 15 °C / 130 mmHg (64.7619 °C / 760 mmHg)
FooDB FDB012455 -
Experimental Flash Point:
133 °C Alfa Aesar 133 °C Alfa Aesar 133 °F (56.1111 °C)
Alfa Aesar B20233113 °C SynQuest 62164, 4H56-1-5G 138 °C LabNetwork LN00224931 -
Experimental Gravity:
20 g/mL Merck Millipore 2226 20 g/l Merck Millipore 2226, 815105 1.13 g/mL Alfa Aesar B20233 1.126 g/mL SynQuest 4H56-1-5G -
Experimental Refraction Index:
1.58 Alfa Aesar B20233 1.58 SynQuest 62164, 4H56-1-5G
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- Miscellaneous
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Safety:
CAUTION: May be harmful if swallowed Alfa Aesar B20233 GHS07 Biosynth W-104073 H315; H319; H335 Biosynth W-104073 Irritant SynQuest 4H56-1-5G, 62164 P261; P305+P351+P338 Biosynth W-104073 R36/37/38 SynQuest 4H56-1-5G, 62164 S24/25,S26,S36/37/39,S45 SynQuest 4H56-1-5G, 62164 Warning Biosynth W-104073 WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar B20233
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- Gas Chromatography
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Retention Index (Kovats):
1372 (estimated with error: 89) NIST Spectra mainlib_374480, replib_73596, replib_229386 2068 (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: 40 C; End T: 200 C; Start time: 2 min; CAS no: 85916; Active phase: DB-Wax; Carrier gas: He; Data type: Kovats RI; Authors: Umano, K.; Hagi, Y.; Tamura, T.; Shoji, A.; Shibamoto, T., Identification of volatile compounds isolated from round kumquat (Fortunella japonica Swingle), J. Agric. Food Chem., 42(9), 1994, 1888-1890.) NIST Spectra nist ri -
Retention Index (Normal Alkane):
1385 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 85916; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fanciullino, A.-L.; Tomi, F.; Luro, F.; Desjobert, J.M.; Casanova, J., Chemical variability of peel and leaf oils of mandarins, Flavour Fragr. J., 21, 2006, 359-367., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 85916; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lota, M.-L.; de Rocca Serra, D.; Tomi, F.; Casanova, J., Chemical variability of peel and leaf essential oils of 15 species of mandarins, Biochem. Syst. Ecol., 29, 2001, 77-104.) NIST Spectra nist ri 1389 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 85916; 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 1388 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 230 C; CAS no: 85916; Active phase: SPB-1; Data type: Normal alkane RI; Authors: Thomas, A.F.; Bassols, F., Occurrence of pyridines and other bases in orange oil, J. Agric. Food Chem., 40(11), 1992, 2236-2243.) NIST Spectra nist ri 1406 (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: 85916; Active phase: SLB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lo Presti, M.; Sciarrone, D.; Crupi, M.C.; Costa, R.; Ragusa, S.; Dugo, G.; Mondello, L., Evaliation of the volatile and chiral composition in Pistacia lentiscus L. essential oil, Flavour Fragr. J., 23, 2008, 249-257.) NIST Spectra nist ri 1407 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 85916; Active phase: SLB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lo Presti, M.; Sciarrone, D.; Crupi, M.C.; Costa, R.; Ragusa, S.; Dugo, G.; Mondello, L., Evaliation of the volatile and chiral composition in Pistacia lentiscus L. essential oil, Flavour Fragr. J., 23, 2008, 249-257.) NIST Spectra nist ri 2082 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 85916; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fanciullino, A.-L.; Tomi, F.; Luro, F.; Desjobert, J.M.; Casanova, J., Chemical variability of peel and leaf oils of mandarins, Flavour Fragr. J., 21, 2006, 359-367., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 85916; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lota, M.-L.; de Rocca Serra, D.; Tomi, F.; Casanova, J., Chemical variability of peel and leaf essential oils of 15 species of mandarins, Biochem. Syst. Ecol., 29, 2001, 77-104.) NIST Spectra nist ri 2042 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 85916; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri 2118 (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: 60 C; End T: 180 C; Start time: 4 min; CAS no: 85916; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Ito, Y.; Sugimoto, A.; Kakuda, T.; Kubota, K., Identification of potent odorants in Chinese jasmine green tea scented with flowers of Jasminum sambac, J. Agric. Food Chem., 50, 2002, 4878-4884.) NIST Spectra nist ri 2050 (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: 240 C; Start time: 5 min; CAS no: 85916; Active phase: FFAP; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ducruet, V.; Fournier, N.; Saillard, P.; Feigenbaum, A.; Guichard, E., Influence of packaging on the aroma stability of strawberry syrup during shelf life, J. Agric. Food Chem., 49, 2001, 2290-2297.) NIST Spectra nist ri 2104 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C(10min) =>1C/min =>240C; CAS no: 85916; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Saglam, H.; Gozler, T.; Kivcak, B.; Demirci, B.; Baser, K.H.C., Volatile compounds from Haplophyllum myrtifolium, Chem. Nat. Compd. (Engl. Transl.), 37(5), 2001, 442-444.) NIST Spectra nist ri 2123 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 230 C; CAS no: 85916; Active phase: Supelcowax; Data type: Normal alkane RI; Authors: Thomas, A.F.; Bassols, F., Occurrence of pyridines and other bases in orange oil, J. Agric. Food Chem., 40(11), 1992, 2236-2243.) NIST Spectra nist ri -
Retention Index (Linear):
1376 (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: 20 min; CAS no: 85916; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Fanciullino, A.-L.; Gancel, A.-L.; Froelicher, Y.; Luro, F.; Ollitrault, P.; Brillouet, J.-M., Effects of Nucleo-cytoplasmic Interactions on Leaf Volatile Compounds from Citrus Somatic Diploid Hybrids, J. Agric. Food Chem., 53, 2005, 4517-4523.) NIST Spectra nist ri 1375 (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: 20 min; CAS no: 85916; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gancel, A.-L.; Ollitrault, P.; Froelicher, Y.; Tomi, F.; Jacquemond, C.; Luro, F.; Brillouet, J.-M., Leaf volatile compounds of seven citrus somatic tetraploid hybrids sharing willow leaf mandarin (Citrus deliciosa Ten.) as their common parent, J. Agric. Food Chem., 51, 2003, 6006-6013.) NIST Spectra nist ri 1385 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 85916; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lota, M.-L.; de Rocca Serra, D.; Tomi, F.; Casanova, J., Chemical variability of peel and leaf essential oils of mandarins from Citrus reticulata Blanco, Biochem. Syst. Ecol., 28, 2000, 61-78.) NIST Spectra nist ri 1427 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 85916; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Todua, N.G., Retention Data. NIST Mass Spectrometry Data Center., 2011.) NIST Spectra nist ri 1402 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 85916; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Mesa, J.; Munoz, Y.; Marti, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 53, 2005, 2213-2223.) NIST Spectra nist ri 1404 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 60C(8min)=>3C/min =>180C=>20C/min=>250C(10min); CAS no: 85916; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.43 um; Data type: Linear RI; Authors: Frizzo, C.D.; Lorenzo, D.; Dellacassa, E., Composition and seasonal variation of the essential oils from two mandarin cultivars of Southern Brazil, J. Agric. Food Chem., 52, 2004, 3036-3041.) NIST Spectra nist ri 1415 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 45 C (6 min) ^ 3 C/min -> 111 0C ^ 2 C/min -> 160 C ^ 3 C/min -> 300 C (15 min); CAS no: 85916; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.40 um; Data type: Linear RI; Authors: Mondello, L.; Dugo, P.; Basile, A.; Dugo, G., Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures, J. Microcolumn Sep., 7(6), 1995, 581-591.) NIST Spectra nist ri 2033 (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; CAS no: 85916; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Fanciullino, A.-L.; Gancel, A.-L.; Froelicher, Y.; Luro, F.; Ollitrault, P.; Brillouet, J.-M., Effects of Nucleo-cytoplasmic Interactions on Leaf Volatile Compounds from Citrus Somatic Diploid Hybrids, J. Agric. Food Chem., 53, 2005, 4517-4523.) NIST Spectra nist ri 2072 (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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 85916; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Njoroge, S.M.; Koaze, H.; Karanja, P.N.; Sawamura, M., Volatile Constituents of Redblush Grapefruit ( Citrus paradisi) and Pummelo ( Citrus grandis) Peel Essential Oils from Kenya, J. Agric. Food Chem., 53, 2005, 9790-9794.) NIST Spectra nist ri 2035 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 40 C; End T: 245 C; End time: 20 min; CAS no: 85916; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gancel, A.-L.; Ollitrault, P.; Froelicher, Y.; Tomi, F.; Jacquemond, C.; Luro, F.; Brillouet, J.-M., Leaf volatile compounds of seven citrus somatic tetraploid hybrids sharing willow leaf mandarin (Citrus deliciosa Ten.) as their common parent, J. Agric. Food Chem., 51, 2003, 6006-6013.) NIST Spectra nist ri 2082 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 85916; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lota, M.-L.; de Rocca Serra, D.; Tomi, F.; Casanova, J., Chemical variability of peel and leaf essential oils of mandarins from Citrus reticulata Blanco, Biochem. Syst. Ecol., 28, 2000, 61-78.) NIST Spectra nist ri 2055 (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: 45 C; End T: 300 C; End time: 20 min; Start time: 3 min; CAS no: 85916; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.425 um; Data type: Linear RI; Authors: Mondello, L.; Dugo, P.; Basile, A.; Dugo, G., Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures, J. Microcolumn Sep., 7(6), 1995, 581-591.) NIST Spectra nist ri
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Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 252.4±13.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 49.0±3.0 kJ/mol |
| Flash Point: | 106.5±19.8 °C |
| Index of Refraction: | 1.562 |
| Molar Refractivity: | 47.6±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.69 |
| ACD/LogD (pH 5.5): | 2.56 |
| ACD/BCF (pH 5.5): | 51.55 |
| ACD/KOC (pH 5.5): | 584.74 |
| ACD/LogD (pH 7.4): | 2.56 |
| ACD/BCF (pH 7.4): | 51.65 |
| ACD/KOC (pH 7.4): | 585.89 |
| Polar Surface Area: | 38 Å2 |
| Polarizability: | 18.9±0.5 10-24cm3 |
| Surface Tension: | 40.8±3.0 dyne/cm |
| Molar Volume: | 146.8±3.0 cm3 |
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