Benzenepropanoic acid, methyl ester
- Formula: C10H12O2
- Molecular weight: 164.2011
- IUPAC Standard InChI: InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
- IUPAC Standard InChIKey: RPUSRLKKXPQSGP-UHFFFAOYSA-N
- CAS Registry Number: 103-25-3
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Hydrocinnamic acid, methyl ester; β-Phenylpropionic acid methyl ester; Methyl β-phenylpropionate; Methyl hydrocinnamate; Methyl 3-phenylpropanoate; Methyl 3-phenylpropionate; Methyl benzenepropanoate; Methyl dihydrocinnamate; Methyl ester of β-Phenylpropionic acid; Methyl phenylpropionate; 3-Phenylpropanoic acid methyl ester; Dihydromethyl cinnamate; methyl (3-phenyI) propanoate
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Gas phase ion energetics data
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
| IE (eV) | Method | Reference |
|---|---|---|
| 9.1 ± 0.1 | EI | Occolowitz, 1967 |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C8H8+ | 9.9 ± 0.2 | HCOOCH3 | EI | Occolowitz, 1967 |
Mass spectrum (electron ionization)
Go To: Top, Gas phase ion energetics data, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | C.M.WILLIAMS/M.W.CROUCH VET. ADMIN. HOSP., GAINESVILLE, FLA |
| NIST MS number | 6073 |
Gas Chromatography
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 1280. | Tzakou, Harvala, et al., 2000 | 50. C @ 5. min, 3. K/min; Column length: 30. m; Column diameter: 0.32 mm; Tend: 250. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 1278. | bin Jantan, Yassin, et al., 2003 | 30. m/0.25 mm/0.25 μm, N2, 75. C @ 10. min, 3. K/min; Tend: 230. C |
| Capillary | SE-30 | 1278. | bin Jantan, Basni, et al., 2001 | N2, 60. C @ 10. min, 3. K/min, 180. C @ 1. min; Column length: 25. m; Column diameter: 0.20 mm |
| Capillary | CP Sil 5 CB | 1248. | Weyerstahl, Marschall, et al., 1999 | He, 5. K/min; Column length: 25. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 260. C |
| Capillary | BP-1 | 1239. | Tan, Wilkins, et al., 1989 | H2, 40. C @ 2. min, 4. K/min, 240. C @ 75. min; Column length: 12. m |
| Capillary | DB-5 | 1277. | Rostad and Pereira, 1986 | 30. m/0.26 mm/0.25 μm, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1279.1 | Andriamaharavo, 2014 | 30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min) |
| Capillary | VF-5MS | 1295.2 | Tret'yakov, 2007 | 30. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C |
| Capillary | BPX-5 | 1293. | Cardeal, da Silva, et al., 2006 | 30. m/0.25 mm/0.25 μm; Program: 35C(5min) => 3C/min => 210C => 40C/min => 240C (4min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1857. | Cho, Choi, et al., 2006 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 1. min, 4. K/min, 200. C @ 10. min |
| Capillary | DB-Wax | 1854. | Cho, Choi, et al., 2006 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 1. min, 4. K/min, 200. C @ 10. min |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-1 | 1246. | Fernandez, Lizzani-Cuvelier, et al., 2005 | 50. m/0.2 mm/0.25 μm, 60. C @ 60. min, 2. K/min; Tend: 250. C |
| Capillary | SPB-1 | 1245. | Wong, Lee, et al., 2005 | 50. m/0.2 mm/0.33 μm, He, 50. C @ 3. min, 4. K/min, 220. C @ 30. min |
| Capillary | CP Sil 5 CB | 1249. | Weyerstahl, Marschall, et al., 1999, 2 | N2, 5. K/min; Column length: 25. m; Phase thickness: 0.39 μm; Tstart: 60. C; Tend: 220. C |
| Capillary | DB-1 | 1240. | Guy and Vernin, 1996 | He, 70. C @ 5. min, 3. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 300. C |
| Capillary | DB-1 | 1242. | Guy and Vernin, 1996 | He, 70. C @ 5. min, 3. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 300. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-30 | 1258. | Vinogradov, 2004 | Program: not specified |
| Capillary | CP Sil 5 CB | 1245. | Weyerstahl, Marschall, et al., 1998 | He; Column length: 25. m; Phase thickness: 0.39 μm; Program: not specified |
| Capillary | CP Sil 5 CB | 1253. | Weyerstahl, Marschall, et al., 1998 | He; Column length: 25. m; Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1855. | Weyerstahl, Marschall, et al., 1999, 2 | N2, 5. K/min; Column length: 60. m; Phase thickness: 0.25 μm; Tstart: 60. C; Tend: 220. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1842. | Vinogradov, 2004 | Program: not specified |
| Capillary | HP-Innowax | 1866. | Baser, Demirci, et al., 2001 | 60. m/0.25 mm/0.25 μm, He; Program: 60 0C (10 min) 10 K/min -> 220 0C (10 min) 1K/min -> 240 0C |
| Capillary | DB-Wax | 1853. | Weyerstahl, Marschall, et al., 1998 | N2; Column length: 60. m; Phase thickness: 0.25 μm; Program: not specified |
Lee's RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 217.51 | Rostad and Pereira, 1986 | 30. m/0.26 mm/0.25 μm, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min |
References
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Occolowitz, 1967
Occolowitz, J.L.,
Charge localization and the electronimpact fragmentation of carbonyl compounds,
Australian J. Chem., 1967, 20, 2387. [all data]
Tzakou, Harvala, et al., 2000
Tzakou, O.; Harvala, C.; Galati, E.M.; Sanogo, R.,
Essential oil composition of Nepeta argolica Borey et Chaub. subsp. argolica,
Flavour Fragr. J., 2000, 15, 2, 115-118, https://doi.org/10.1002/(SICI)1099-1026(200003/04)15:2<115::AID-FFJ877>3.0.CO;2-9
. [all data]
bin Jantan, Yassin, et al., 2003
bin Jantan, I.; Yassin, M.S.M.; Chin, C.B.; Chen, L.L.; Sim. N.L.,
Antifungal activity of the essential oils of nine Zingiberaceae species,
Pharm. Biol., 2003, 41, 5, 392-397, https://doi.org/10.1076/phbi.41.5.392.15941
. [all data]
bin Jantan, Basni, et al., 2001
bin Jantan, I.; Basni, I.; Ahmad, A.S.; Ali, N.A.M.; Ahmad, A.R.; Ibrahim, H.,
Constituents of the rhizome oils of Boesenbergia pandurata (Roxb.) Schlecht from Malaysia, Indonesia and Thailand,
Flavour Fragr. J., 2001, 16, 2, 110-112, https://doi.org/10.1002/ffj.956
. [all data]
Weyerstahl, Marschall, et al., 1999
Weyerstahl, P.; Marschall, H.; Wahlburg, H.-C.; Christiansen, C.; Rustaiyan, A.; Mirdjalili, F.,
Constituents of the essential oil of Pulicaria gnaphalodes (Vent.) Boiss. from Iran,
Flavour Fragr. J., 1999, 14, 2, 121-130, https://doi.org/10.1002/(SICI)1099-1026(199903/04)14:2<121::AID-FFJ790>3.0.CO;2-K
. [all data]
Tan, Wilkins, et al., 1989
Tan, S.T.; Wilkins, A.L.; Holland, P.T.; McGhie, T.K.,
Extractives from New Zealand unifloral honeys. 2. Degraded carotenoids and other substances from heather honey,
J. Agric. Food Chem., 1989, 37, 5, 1217-1221, https://doi.org/10.1021/jf00089a004
. [all data]
Rostad and Pereira, 1986
Rostad, C.E.; Pereira, W.E.,
Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest,
J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 6, 328-334, https://doi.org/10.1002/jhrc.1240090603
. [all data]
Andriamaharavo, 2014
Andriamaharavo, N.R.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]
Tret'yakov, 2007
Tret'yakov, K.V.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2007. [all data]
Cardeal, da Silva, et al., 2006
Cardeal, Z.L.; da Silva, M.D.R.G.; Marriott, P.J.,
Comprehensive two-dimensional gas chromatography/mass spectrometric analysis of pepper volatiles,
Rapid Commun. Mass Spectrom., 2006, 20, 19, 2823-2836, https://doi.org/10.1002/rcm.2665
. [all data]
Cho, Choi, et al., 2006
Cho, I.H.; Choi, H.-K.; Kim, Y.-S.,
Difference in the volatile composition of pine-mushrooms (Tricholoma matsutake Sing.) according to their grades,
J. Agric. Food Chem., 2006, 54, 13, 4820-4825, https://doi.org/10.1021/jf0601416
. [all data]
Fernandez, Lizzani-Cuvelier, et al., 2005
Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Perichet, C.; Delbecque, C.; Arnaudo, J.-F.,
Chemical composition of the essential oils from Turkish and Honduras Styrax,
Flavour Fragr. J., 2005, 20, 1, 70-73, https://doi.org/10.1002/ffj.1370
. [all data]
Wong, Lee, et al., 2005
Wong, K.C.; Lee, B.C.; Lam, N.F.; Ibrahim, P.,
Essential oils of the rhizomes of Alpinia conchigera Griff. and Alpinia latilabris Ridl.,
Flavour Fragr. J., 2005, 20, 4, 431-433, https://doi.org/10.1002/ffj.1458
. [all data]
Weyerstahl, Marschall, et al., 1999, 2
Weyerstahl, P.; Marschall, H.; Thefeld, K.; Rustaiyan, A.,
Constituents of the essential oil of Tanacetum (syn. Chrysanthemum) fruticulosum Ledeb. from Iran,
Flavour Fragr. J., 1999, 14, 2, 112-120, https://doi.org/10.1002/(SICI)1099-1026(199903/04)14:2<112::AID-FFJ786>3.0.CO;2-1
. [all data]
Guy and Vernin, 1996
Guy, I.; Vernin, G.,
Minor compounds from Cistus ladaniferus L. essential oil from esterel. 2. Acids and phenols,
J. Essent. Oil Res., 1996, 8, 4, 455-462, https://doi.org/10.1080/10412905.1996.9700666
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Weyerstahl, Marschall, et al., 1998
Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H.,
Constituents of commercial Labdanum oil,
Flavour Fragr. J., 1998, 13, 5, 295-318, https://doi.org/10.1002/(SICI)1099-1026(1998090)13:5<295::AID-FFJ751>3.0.CO;2-I
. [all data]
Baser, Demirci, et al., 2001
Baser, K.H.C.; Demirci, B.; Tabanca, N.; Özek, T.; Gören, N.,
Composition of the essential oils of Tanacetum armenum (DC.) Schultz Bip., T. balsamita L., T. chiliophyllum (Fisch. Mey.) Schultz Bip. var. chiliophyllum and T. haradjani (Rech. fil.) Grierson and the enantiomeric distribution of camphor and carvone,
Flavour Fragr. J., 2001, 16, 3, 195-200, https://doi.org/10.1002/ffj.977
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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