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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Normal alkane 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 | HP-5 MS | VF-5 MS | VF-5 MS | HP-5 MS | HP-5 MS |
| Column length (m) | 30. | 60. | 60. | 30. | 30. |
| Carrier gas | Helium | Helium | Helium | Helium | Helium |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.32 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 50. | 30. | 30. | 50. | 70. |
| Tend (C) | 320. | 260. | 260. | 240. | 290. |
| Heat rate (K/min) | 5. | 2. | 2. | 4. | 5. |
| Initial hold (min) | 5. | 2. | |||
| Final hold (min) | 28. | 28. | 10. | 10. | |
| I | 1164. | 1165. | 1167. | 1162. | 1167. |
| Reference | Nawrath, Mgode, et al., 2012 | Leffingwell and Alford, 2011 | Leffingwell and Alford, 2011 | Pino, Marquez, et al., 2010 | Radulovic, Blagojevic, et al., 2010 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | ZB-5 | HP-5 MS | RTX-5 MS | HP-5 | ZB-5 |
| Column length (m) | 30. | 30. | 30. | 30. | 30. |
| Carrier gas | Helium | Helium | He | Helium | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.26 | 0.25 |
| Tstart (C) | 60. | 40. | 60. | 60. | 60. |
| Tend (C) | 230. | 250. | 200. | 240. | 220. |
| Heat rate (K/min) | 10. | 4. | 2. | 4. | 4. |
| Initial hold (min) | 2. | 2. | 2. | 2. | 5. |
| Final hold (min) | 10. | 5. | 10. | 20. | 20. |
| I | 1169. | 1163. | 1174. | 1165. | 1155. |
| Reference | Alagarmalai, Nestel, et al., 2009 | Raffo, Kelderer, et al., 2009 | Edris, Chizzola, et al., 2007 | Farsam, Amanlou, et al., 2007 | Mohottalage, Tabacchi, et al., 2007 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | HP-5 | HP-1 | Ultra-2 | FSOT-RSL-200 | BPX-5 |
| Column length (m) | 60. | 50. | 50. | 30. | 25. |
| Carrier gas | He | He | He | Hydrogen | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.2 | 0.25 | 0.32 | 0.22 |
| Phase thickness (μm) | 0.25 | 0.5 | 0.32 | 0.25 | 0.25 |
| Tstart (C) | 60. | 60. | 50. | 40. | 50. |
| Tend (C) | 250. | 250. | 270. | 280. | 320. |
| Heat rate (K/min) | 3. | 2. | 2. | 6. | 5. |
| Initial hold (min) | 5. | 5. | |||
| Final hold (min) | 120. | 5. | |||
| I | 1162. | 1129. | 1170. | 1160. | 1178. |
| Reference | Bertrand, Comte, et al., 2006 | Castel, Fernandez, et al., 2006 | Schlumpberger B.O., Clery R.A., et al., 2006 | Schmidt, Jirovetz, et al., 2006 | Dickschat, Martens, et al., 2005 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | ZB-5 | ZB-5 | HP-5 | HP-5MS | HP-5MS |
| Column length (m) | 60. | 60. | 60. | 30. | 30. |
| Carrier gas | He | He | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 40. | 40. | 30. | 60. | 60. |
| Tend (C) | 250. | 250. | 260. | 280. | 285. |
| Heat rate (K/min) | 6. | 6. | 2. | 3. | 4.3 |
| Initial hold (min) | 7. | 7. | 2. | 5. | |
| Final hold (min) | 1. | 1. | 28. | ||
| I | 1174. | 1174. | 1163.0 | 1161. | 1163. |
| Reference | Dötterl and Jürgens, 2005 | Dötterl, Wolfe, et al., 2005 | Leffingwell and Alford, 2005 | Setzer, Noletto, et al., 2005 | Tesevic, Nikicevic, et al., 2005 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | SPB-1 | ZB-5 | DB-5 | OV-101 | DB-1 |
| Column length (m) | 50. | 60. | 30. | 25. | 30. |
| Carrier gas | He | He | He | N2 | N2 |
| Substrate | |||||
| Column diameter (mm) | 0.2 | 0.25 | 0.249 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.33 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 50. | 40. | 60. | 50. | 50. |
| Tend (C) | 220. | 260. | 300. | 200. | 200. |
| Heat rate (K/min) | 4. | 6. | 3. | 5. | 5. |
| Initial hold (min) | 3. | 4.6 | |||
| Final hold (min) | 30. | 1. | |||
| I | 1136. | 1180. | 1160. | 1130. | 1127. |
| Reference | Wong and Tan, 2005 | Jürgens and Dötterl, 2004 | Woerdenbag, Windono, et al., 2004 | Agnaniet, Mounzeo, et al., 2003 | Fekam Boyom, Ngouana, et al., 2003 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | OV-101 | SPB-5 | HP-1 | DB-1 | Ultra-1 |
| Column length (m) | 10. | 60. | 25. | 60. | 25. |
| Carrier gas | He | He | He | ||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.25 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
| Tstart (C) | 35. | 70. | 35. | 50. | 80. |
| Tend (C) | 225. | 240. | 250. | 250. | 260. |
| Heat rate (K/min) | 6. | 5. | 4. | 3.5 | 3. |
| Initial hold (min) | 5. | 8. | 5. | ||
| Final hold (min) | 20. | ||||
| I | 1145. | 1177. | 1134. | 1133. | 1133. |
| Reference | Bloss, Acree, et al., 2002 | Kim, Kim, et al., 2000 | Ong, Acree, et al., 1998 | Stashenko, Torres, et al., 1995 | Okumura, 1991 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary |
|---|---|---|---|
| Active phase | CP Sil 8 CB | OV-101 | DB-1 |
| Column length (m) | 25. | 45. | 60. |
| Carrier gas | He | ||
| Substrate | |||
| Column diameter (mm) | 0.20 | 0.25 | 0.32 |
| Phase thickness (μm) | |||
| Tstart (C) | 60. | 100. | 50. |
| Tend (C) | 230. | 180. | 250. |
| Heat rate (K/min) | 3. | 3. | 4. |
| Initial hold (min) | 10. | 0.1 | |
| Final hold (min) | 5. | ||
| I | 1169. | 1167. | 1128. |
| Reference | Jantan and Goh, 1990 | Wu, Zhao, et al., 1987 | Flath, Mon, et al., 1983 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane 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.
Nawrath, Mgode, et al., 2012
Nawrath, T.; Mgode, G.F.; Weetjens, B.; Kaufmann, S.H.E.; Schulz, S.,
The volatiles of pathogenic and nonpathogenic mycobacteria aand related bacteria,
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Volatile constituents of the giant pufball mushroom (Calvatia gigantea),
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Volatile compounds in noni (Morinda citrifolia L.) at two ripening stages,
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Radulovic, Blagojevic, et al., 2010
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Comparative study of the leaf volatiles of Arctostaphylos uva-ursi (L.) Spreng. and Vaccinium vitis-idaea L. (Ericaceae),
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Alagarmalai, Nestel, et al., 2009
Alagarmalai, J.; Nestel, D.; Dragusgich, D.; Nemny-Lavy, E.; Anshelevich, L.; Zada, A.; Soroker, V.,
Identification of host attactants for the Ethiopian fruit fly, Dacus ciliatus Loew,
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Raffo, Kelderer, et al., 2009
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Impact of innovative controlled atmosphere storage technologies and postharvest treatment on volatile compound production in Cv. Pinova apples,
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Edris, Chizzola, et al., 2007
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Isolation and characterization of the volatile aroma compounds from the concrete headspace and the absolute of Jasminum sambac (L.) Ait. (Oleaceae) flowers grown in Egypt,
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Farsam, Amanlou, et al., 2007
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Essential Oil of Chimonanthus fragrans flowers Population of Tehran,
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Mohottalage, Tabacchi, et al., 2007
Mohottalage, S.; Tabacchi, R.; Guerin, P.M.,
Components from Sri Lankan Piper betle L. leaf oil and their analogues showing toxicity against the housefly, Musca domestica,
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Bertrand, Comte, et al., 2006
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Solid-phase microextraction of volatile compounds from flowers of two Brunfelsia species,
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Castel, Fernandez, et al., 2006
Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Perichet, C.; Lavoine, S.,
Characterization of the Chemical Composition of a Byproduct from Siam Benzoin Gum,
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Schlumpberger B.O., Clery R.A., et al., 2006
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A unique cactus with scented and possibly bat-dispersed fruits: Rhipsalis juengeri,
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Schmidt, Jirovetz, et al., 2006
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Composition and antioxidant activities of the essential oil of cinnamon (Cinnamomum zeylanicum Blume) leaves from Sri Lanka,
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Dickschat, Martens, et al., 2005
Dickschat, J.S.; Martens, T.; Brinkhoff, T.; Simon, M.; Schulz, S.,
Volatiles released by a Streptomyces species isolated from the North Sea,
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Dötterl and Jürgens, 2005
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Spatial fragrance patterns in flowers of Silene latifolia: Lilac compounds as olfactory nectar guides?,
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Dötterl, Wolfe, et al., 2005
Dötterl, S.; Wolfe, L.M.; Jürgens, A.,
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Setzer, Noletto, et al., 2005
Setzer, W.N.; Noletto, J.A.; Lawton, R.O.; Haber, W.A.,
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Tesevic, Nikicevic, et al., 2005
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Wong, K.C.; Tan, C.H.,
Volatile constituents of the flowers of Clerodendron fragrans (Vent.) R. Br.,
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Jürgens and Dötterl, 2004
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Chemical composition of anther volatiles in Ranunculaceae: genera-specific profiles in Aemone, Aquilegia, Caltha, Pulsatilla, Ranunculus, and Trollius species,
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Woerdenbag, Windono, et al., 2004
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Notes
Go To: Top, Normal alkane 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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