Acetic acid, phenylmethyl ester
- Formula: C9H10O2
- Molecular weight: 150.1745
- IUPAC Standard InChI: InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
- IUPAC Standard InChIKey: QUKGYYKBILRGFE-UHFFFAOYSA-N
- CAS Registry Number: 140-11-4
- 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: Acetic acid, benzyl ester; α-Acetoxytoluene; Benzyl acetate; Benzyl ethanoate; NCI-C06508; Benzylester kyseliny octove; Phenylmethyl acetate; Benzyl ester of acetic acid; (Acetoxymethyl)benzene; Plastolin I; NSC 4550
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Van Den Dool and Kratz RI, non-polar column, temperature ramp
Go To: Top, 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
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | SPB-5 | HP-101 | DB-5 | HP-5MS | SPB-5 |
| Column length (m) | 30. | 25. | 30. | 30. | 30. |
| Carrier gas | He | Helium | N2 | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.20 | 0.32 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.20 | 1. | 0.25 | 0.25 |
| Tstart (C) | 50. | 70. | 40. | 60. | 60. |
| Tend (C) | 220. | 200. | 230. | 250. | 250. |
| Heat rate (K/min) | 20. | 3. | 4. | 4. | 4. |
| Initial hold (min) | 2. | 2. | 2. | 2. | 2. |
| Final hold (min) | 2. | 15. | 10. | 20. | 20. |
| I | 1165. | 1141. | 1164. | 1165. | 1163. |
| Reference | Balbontin, Gaete-Eastman, et al., 2007 | Politeo, Jukic, et al., 2007 | Fang and Qian, 2005 | Pino, Mesa, et al., 2005 | Pino, Marbot, et al., 2004 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | BP-1 | DB-5 | DB-1 | HP-5 | DB-1 |
| Column length (m) | 30. | 30. | 30. | 30. | 30. |
| Carrier gas | N2 | He | N2 | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 60. | 50. | 50. | 60. | 40. |
| Tend (C) | 220. | 290. | 200. | 280. | 325. |
| Heat rate (K/min) | 5. | 4. | 5. | 4. | 3. |
| Initial hold (min) | 5. | ||||
| Final hold (min) | 13. | 0. | |||
| I | 1149. | 1165. | 1159. | 1162. | 1128.2 |
| Reference | Raina, Kumar, et al., 2004 | Reis, Pansarim, et al., 2004 | Boyom, Assembe, et al., 2003 | Skaltsa, Demetzos, et al., 2003 | Sun and Stremple, 2003 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-5 | DB-5 | HP-5 | HP-5 | HP-5 |
| Column length (m) | 30. | 30. | 30. | 30. | 30. |
| Carrier gas | He | He | N2 | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 1. | 0.25 | 0.25 | 0.25 | |
| Tstart (C) | 50. | 60. | 60. | 60. | 50. |
| Tend (C) | 200. | 240. | 220. | 380. | 200. |
| Heat rate (K/min) | 2.5 | 3. | 5. | 3. | 4. |
| Initial hold (min) | 10. | 1. | |||
| Final hold (min) | |||||
| I | 1168.3 | 1165. | 1164. | 1162. | 1164. |
| Reference | Xu, van Stee, et al., 2003 | Flamini, Cioni, et al., 2002 | Flamini, Cioni, et al., 2002, 2 | Couladis, Tsortanidou, et al., 2001 | Shalit, Katzir, et al., 2001 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | HP-5 | SE-30 | DB-5 | DB-1 | DB-1 |
| Column length (m) | 50. | 50. | 30. | 30. | 60. |
| Carrier gas | He | He | He | ||
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.2 | 0.25 | 0.32 | 0.25 |
| Phase thickness (μm) | 1.05 | 0.25 | 5. | 0.25 | |
| Tstart (C) | 50. | 50. | 50. | 35. | 50. |
| Tend (C) | 290. | 250. | 250. | 270. | 250. |
| Heat rate (K/min) | 2. | 6. | 3. | 10. | 3.5 |
| Initial hold (min) | 1. | 5. | |||
| Final hold (min) | |||||
| I | 1169. | 1143. | 1161. | 1147. | 1139. |
| Reference | David, Scanlan, et al., 2000 | Paramonov, Khalilova, et al., 2000 | Isidorov, Zenkevich, et al., 1998 | Bartelt, 1997 | Stashenko, Prada, et al., 1996 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-5 | DB-1 | DB-1 | DB-1 | CP Sil 5 CB |
| Column length (m) | 30. | 60. | 30. | 30. | 26. |
| Carrier gas | He | He | |||
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | 0.32 |
| Phase thickness (μm) | 0.25 | 1.25 | |||
| Tstart (C) | 80. | 40. | 50. | 50. | 100. |
| Tend (C) | 200. | 280. | 300. | 300. | 250. |
| Heat rate (K/min) | 2. | 2. | 2. | 2. | 10. |
| Initial hold (min) | 3. | ||||
| Final hold (min) | 30. | 10. | |||
| I | 1151. | 1147. | 1129.4 | 1131.8 | 1137. |
| Reference | Vahirua-Lechat, Menut, et al., 1996 | Adedeji, Hartman, et al., 1991 | Chang, Sheng, et al., 1989 | Chang, Sheng, et al., 1989 | Halket and Schulten, 1985 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Packed |
|---|---|---|
| Active phase | CP Sil 5 CB | SE-30 |
| Column length (m) | 26. | |
| Carrier gas | ||
| Substrate | Celite | |
| Column diameter (mm) | 0.32 | |
| Phase thickness (μm) | 1.25 | |
| Tstart (C) | 100. | 75. |
| Tend (C) | 250. | 228. |
| Heat rate (K/min) | 10. | |
| Initial hold (min) | ||
| Final hold (min) | ||
| I | 1139. | 1141. |
| Reference | Halket and Schulten, 1985 | van den Dool and Kratz, 1963 |
| Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Balbontin, Gaete-Eastman, et al., 2007
Balbontin, C.; Gaete-Eastman, C.; Vergara, M.; Herrera, R.; Moya-Leon, M.A.,
Treatment with 1-MCP and the role of ethylene in aroma development of mountain papaya fruit,
Postharvest Biol. Technol., 2007, 43, 1, 67-77, https://doi.org/10.1016/j.postharvbio.2006.08.005
. [all data]
Politeo, Jukic, et al., 2007
Politeo, O.; Jukic, M.; Milos, M.,
Chemical Composition and Antioxidant Activity of Free Volatile Aglycones from Laurel (Laurus nobilis L.) Compared to Its Essential Oil,
Croatica Chem. Acta, 2007, 80, 1, 121-126. [all data]
Fang and Qian, 2005
Fang, Y.; Qian, M.,
Aroma compounds in Oregon Pinot Noir wine determined by aroma extract dilution analysis (AEDA),
Flavour Fragr. J., 2005, 20, 1, 22-29, https://doi.org/10.1002/ffj.1551
. [all data]
Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R.,
Volatile components from mango (Mangifera indica L.) cultivars,
J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633
. [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]
Raina, Kumar, et al., 2004
Raina, V.K.; Kumar, A.; Srivastava, S.K.; Syamsundar, K.V.; Kahol, A.P.,
Essential oil composition of 'kewda' (Pandanus odoratissimus) from India,
Flavour Fragr. J., 2004, 19, 5, 434-436, https://doi.org/10.1002/ffj.1331
. [all data]
Reis, Pansarim, et al., 2004
Reis, M.G.; Pansarim, E.R.; da Silva, U.F.; Estanislau do Amaral, M.C.; Marsaioli, A.J.,
Pollinator attraction devices (floral fragrances) of some Brazilian orchids,
Arkivoc, 2004, 6, 89-97. [all data]
Boyom, Assembe, et al., 2003
Boyom, F.F.; Assembe, E.Z.; Zollo, P.H.A.; Agnaniet, H.; Menut, C.; Bessière, J.M.,
Aromatic plants of tropical central Africa. Part XLII. Volatile components from Antidesma laciniatum Muell. Arg. Var. laciniatum growing in Cameroon,
Flavour Fragr. J., 2003, 18, 5, 451-453, https://doi.org/10.1002/ffj.1251
. [all data]
Skaltsa, Demetzos, et al., 2003
Skaltsa, H.D.; Demetzos, C.; Lazari, D.; Sokovic, M.,
Essential oil analysis and antimicrobial activity of eight Stachys species from Greece,
Phytochemistry, 2003, 64, 3, 743-752, https://doi.org/10.1016/S0031-9422(03)00386-8
. [all data]
Sun and Stremple, 2003
Sun, G.; Stremple, P.,
Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003, retrieved from http://www.chem.agilent.com/cag/cabu/pdf/b-0279.pdf. [all data]
Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J.,
Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere,
Atmos. Chem. Phys., 2003, 3, 3, 665-682, https://doi.org/10.5194/acp-3-665-2003
. [all data]
Flamini, Cioni, et al., 2002
Flamini, G.; Cioni, P.L.; Morelli, I.,
Analysis of the essential oil of the aerial parts of Viola etrusca from Monte Labbro (South Tuscany, Italy) and in vivo analysis of flower volatiles using SPME,
Flavour Fragr. J., 2002, 17, 2, 147-149, https://doi.org/10.1002/ffj.1060
. [all data]
Flamini, Cioni, et al., 2002, 2
Flamini, G.; Cioni, P.L.; Morelli, I.,
Differences in the fragrances of pollen and different floral parts of male and female flowers of Laurus nobilis,
J. Agric. Food Chem., 2002, 50, 16, 4647-4652, https://doi.org/10.1021/jf020269x
. [all data]
Couladis, Tsortanidou, et al., 2001
Couladis, M.; Tsortanidou, V.; Francisco-Ortega, J.; Santos-Guerra, A.; Harvala, C.,
Composition of the essential oils of Argyranthemum species growing in the Canary Islands,
Flavour Fragr. J., 2001, 16, 2, 103-106, https://doi.org/10.1002/ffj.954
. [all data]
Shalit, Katzir, et al., 2001
Shalit, M.; Katzir, N.; Tadmor, Y.; Larkov, O.; Burger, Y.; Shalekhet, F.; Lastochkin, E.; Ravid, U.; Amar, O.; Edelstein, M.; Karchi, Z.; Lewinsohn, E.,
Acetyl-CoA: alcohol acetyltransferase activity and aroma formation in ripening melon fruits,
J. Agric. Food Chem., 2001, 49, 2, 794-799, https://doi.org/10.1021/jf001075p
. [all data]
David, Scanlan, et al., 2000
David, F.; Scanlan, F.; Sandra, P.,
Retention time locking in flavor analysis, Proceedings 23rd ISCC; CD-ROM, 2000, retrieved from http://www.richrom.com/assets/CD23PDF. [all data]
Paramonov, Khalilova, et al., 2000
Paramonov, E.A.; Khalilova, A.Z.; Odinokov, V.N.; Khalilov, L.M.,
Identification and biological activity of volatile organic compounds isolated from plants and insects. III. Chromatography-mass spectrometry of volatile compoundsof Aegopodium podagraria,
Chem. Nat. Compd. (Engl. Transl.), 2000, 36, 6, 584-586, https://doi.org/10.1023/A:1017563708858
. [all data]
Isidorov, Zenkevich, et al., 1998
Isidorov, V.A.; Zenkevich, I.G.; Dubis, E.N.; Slowikowski, A.; Wojciuk, E.,
Group identification of essential oils components using partition coefficients in a hexane-acetonitrile system,
J. Chromatogr. A, 1998, 814, 1-2, 253-260, https://doi.org/10.1016/S0021-9673(98)00398-7
. [all data]
Bartelt, 1997
Bartelt, R.J.,
Calibration of a commercial solid-phase microextraction device for measuring headspace concentrations of organic volatiles,
Anal. Chem., 1997, 69, 3, 364-372, https://doi.org/10.1021/ac960820n
. [all data]
Stashenko, Prada, et al., 1996
Stashenko, E.E.; Prada, N.Q.; Martínez, J.R.,
HRGC/FID/NP and HRGC/MSD study of Colombian Ylang-Ylang (Cananga odorata) oils obtained by different extraction techniques,
J. Hi. Res. Chromatogr., 1996, 19, 6, 353-358, https://doi.org/10.1002/jhrc.1240190609
. [all data]
Vahirua-Lechat, Menut, et al., 1996
Vahirua-Lechat, I.; Menut, C.; Roig, B.; Bessiere, J.M.; Lamaty, G.,
Isoprene related esters, significant components of Pandanus tectorius,
Phytochemistry, 1996, 43, 6, 1277-1279, https://doi.org/10.1016/S0031-9422(96)00386-X
. [all data]
Adedeji, Hartman, et al., 1991
Adedeji, J.; Hartman, T.G.; Rosen, R.T.; Ho, C.-T.,
Free and glycosidically bound aroma compounds in hog plum (Spondias mombins L.),
J. Agric. Food Chem., 1991, 39, 8, 1494-1497, https://doi.org/10.1021/jf00008a025
. [all data]
Chang, Sheng, et al., 1989
Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K.,
Retention index of essential oil in temperature-programmed capillary column gas chromatography,
Acta Pharm. Sin., 1989, 24, 11, 847-852. [all data]
Halket and Schulten, 1985
Halket, J.M.; Schulten, H.-R.,
Thick-film capillary column gas chromatography-field ionization mass spectrometry: A complementary technique for the rapid analysis of volatiles,
J. Chromatogr., 1985, 322, 200-205, https://doi.org/10.1016/S0021-9673(01)97672-1
. [all data]
van den Dool and Kratz, 1963
van den Dool, H.; Kratz, P. Dec.,
A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography,
J. Chromatogr., 1963, 11, 463-471, https://doi.org/10.1016/S0021-9673(01)80947-X
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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