Propanoic acid, 2-phenylethyl ester
- Formula: C11H14O2
- Molecular weight: 178.2277
- IUPAC Standard InChI: InChI=1S/C11H14O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
- IUPAC Standard InChIKey: HVGZQCSMLUDISR-UHFFFAOYSA-N
- CAS Registry Number: 122-70-3
- 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: Propionic acid, phenethyl ester; Benzylcarbinyl propionate; Phenethyl alcohol, propionate; Phenethyl propionate; Phenylethyl propionate; β-Phenylethyl propionate; ENT 18544; Propionic acid, 2-phenylethyl ester; 2-Phenethyl propionate; 2-Phenylethyl propionate; Phenylethyl n-propionate; 2-Phenylethanol, propanoate; 2-Phenyl ethyl propanoate; Phenethyl propanoate; Phenylethyl propanoate; EcoPCO ACU; NSC 404457
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Gas Chromatography
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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 | SPB-5 | 1353. | Gauvin, Lecomte, et al., 2004 | 60. m/0.32 mm/1. μm, He, 4. K/min, 200. C @ 30. min; Tstart: 60. C |
Kovats' RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 1350. | Shellie and Marriott, 2003 | 30. m/0.25 mm/0.25 μm, He; Program: not specified |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SPB-5 | 1350. | Pino, Marbot, et al., 2004 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
| Capillary | HP-5 | 1353. | Shellie and Marriott, 2003 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 40. C; Tend: 240. C |
| Capillary | HP-5MS | 1350. | Skaltsa, Mavrommati, et al., 2001 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 4. K/min; Tend: 280. C |
| Capillary | HP-5 | 1349. | Skaltsa, Lazari, et al., 2000 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 4. K/min; Tend: 280. C |
| Capillary | SE-30 | 1309. | de Frutos, Sanz, et al., 1991 | 22. m/0.30 mm/1.0 μm, N2, 2. K/min; Tstart: 60. C; Tend: 250. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1353.7 | 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) |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 1325. | Audino, Alzogaray, et al., 2007 | He, 50. C @ 2. min, 6. K/min, 220. C @ 20. min; Column length: 30. m; Phase thickness: 0.25 μm |
| Capillary | SPB-5 | 1356. | Ledauphin, Guichard, et al., 2003 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 1. min, 5. K/min, 220. C @ 20. min |
| Capillary | BP-1 | 1315. | Gupta, Mallavarapu, et al., 2001 | 30. m/0.25 mm/0.25 μm, N2, 5. K/min; Tstart: 60. C; Tend: 220. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Polydimethyl siloxane with 5 % Ph groups | 1350. | Pino, Marbot, et al., 2005 | Program: not specified |
| Capillary | SE-30 | 1328. | Vinogradov, 2004 | Program: not specified |
| Capillary | HP-5 | 1350. | Jordán, Margaría, et al., 2003 | 30. m/0.25 mm/0.25 μm; Program: 40C(6min) => 2.5C/min => 150C => 90C/min => 250C |
References
Go To: Top, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Gauvin, Lecomte, et al., 2004
Gauvin, A.; Lecomte, H.; Smadja, J.,
Comparative investigations of the essential oils of two scented geranium (Pelargonium spp.) cultivars grown on Reunion Island,
Flavour Fragr. J., 2004, 19, 5, 455-460, https://doi.org/10.1002/ffj.1354
. [all data]
Shellie and Marriott, 2003
Shellie, R.A.; Marriott, P.J.,
Comprehensive two-dimensional gas chromatography-mass spectrometry analysis of Pelargonium graveolens essential oil using rapid scanning quadrupole mass spectrometry,
Analyst, 2003, 128, 7, 879-883, https://doi.org/10.1039/b304371a
. [all data]
Pino, Marbot, et al., 2004
Pino, J.A.; Marbot, R.; Rosado, A.; Vázquez, C.,
Volatile constituents of Malay rose apple [Syzygium malaccense (L.) Merr. Perry],
Flavour Fragr. J., 2004, 19, 1, 32-35, https://doi.org/10.1002/ffj.1269
. [all data]
Skaltsa, Mavrommati, et al., 2001
Skaltsa, H.D.; Mavrommati, A.; Constantinidis, T.,
A chemotaxonomic investigation of volatile constituents in Stachys subsect. Swainsonianeae (Labiatae),
Phytochemistry, 2001, 57, 2, 235-244, https://doi.org/10.1016/S0031-9422(01)00003-6
. [all data]
Skaltsa, Lazari, et al., 2000
Skaltsa, H.D.; Lazari, D.M.; Loukis, A.E.; Constantinidis, T.,
Essential oil analysis of Nepeta argolica Bory Chaub. subsp. argolica (Lamiaceae) growing wild in Greece,
Flavour Fragr. J., 2000, 15, 2, 96-99, https://doi.org/10.1002/(SICI)1099-1026(200003/04)15:2<96::AID-FFJ873>3.0.CO;2-F
. [all data]
de Frutos, Sanz, et al., 1991
de Frutos, M.; Sanz, J.; Martinez-Castro, I.,
Characterization of artisanal cheeses by GC and GC/MS analysis of their medium volatility (SDE) fraction,
J. Agric. Food Chem., 1991, 39, 3, 524-530, https://doi.org/10.1021/jf00003a019
. [all data]
Andriamaharavo, 2014
Andriamaharavo, N.R.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]
Audino, Alzogaray, et al., 2007
Audino, P.G.; Alzogaray, R.A.; Vassena, C.; Masuh, H.; Fontán, A.; Gatti, P.; Martínez, A.; Camps, F.; Cork, A.; Zerba, E.,
Volatile compounds secreted by Brindley's glands of adult Triatoma infestans: identification and biological activity of previously unidentified compounds,
Journal of Vector Ecology, 2007, 32, 1, 75-82, https://doi.org/10.3376/1081-1710(2007)32[75:VCSBBO]2.0.CO;2
. [all data]
Ledauphin, Guichard, et al., 2003
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., 2003, 51, 2, 433-442, https://doi.org/10.1021/jf020373e
. [all data]
Gupta, Mallavarapu, et al., 2001
Gupta, R.; Mallavarapu, G.R.; Banerjee, S.; Kumar, S.,
Characteristics of an isomenthone-rich somaclonal mutant isolated in a geraniol-rich rose-scented geranium accession of Pelargonium graveolens,
Flavour Fragr. J., 2001, 16, 5, 319-324, https://doi.org/10.1002/ffj.1002
. [all data]
Pino, Marbot, et al., 2005
Pino, J.A.; Marbot, R.; Rosado, A.; Vázquez, C.,
Volatile constituents of Malay rose apple [Syzygium malaccense (L.) Merr. Perry],
Flavour Fragr. J., 2005, 20, 98-100. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Jordán, Margaría, et al., 2003
Jordán, M.J.; Margaría, C.A.; Shaw, P.E.; Goodner, K.L.,
Volatile components and aroma active compounds in aqueous essence and fresh pink guava fruid puree (Psidium guajava L.) by GC-MS and multidimensional GC/GC-O,
J. Agric. Food Chem., 2003, 51, 5, 1421-1426, https://doi.org/10.1021/jf020765l
. [all data]
Notes
Go To: Top, Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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