Benzeneacetic acid
- Formula: C8H8O2
- Molecular weight: 136.1479
- IUPAC Standard InChIKey: WLJVXDMOQOGPHL-UHFFFAOYSA-N
- CAS Registry Number: 103-82-2
- 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, phenyl-; α-Toluic acid; Benzenacetic acid; Phenylacetic acid; ω-Phenylacetic acid; Phenylethanoic acid; Kyselina fenyloctova; 2-Phenylacetic acid; NSC 125718
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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 | HP-5 MS | HP-5 MS | HP-5 MS | SE-54 |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | Helium | Helium | Helium | Helium | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 70. | 70. | 70. | 50. | 0. |
Tend (C) | 200. | 200. | 200. | 240. | 200. |
Heat rate (K/min) | 3. | 3. | 3. | 4. | 6. |
Initial hold (min) | 2. | 2. | 2. | 2. | 2. |
Final hold (min) | 18. | 18. | 18. | 10. | |
I | 1269. | 1269. | 1269. | 1270. | 1262. |
Reference | Jerkovic, Hegic, et al., 2010 | Jerkovic and Marijanovic, 2010 | Jerkovic, Tuberso, et al., 2010 | Pino, Marquez, et al., 2010 | Laselan, Buettner, et al., 2009 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 MS | BPX5 | HP-5 | HP-5 | DB-5 |
Column length (m) | 30. | 25. | 30. | 30. | 30. |
Carrier gas | Helium | He | Helium | Helium | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.20 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.13 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 70. | 50. | 40. | 40. | 40. |
Tend (C) | 290. | 230. | 250. | 250. | 250. |
Heat rate (K/min) | 5. | 3. | 5. | 5. | 5. |
Initial hold (min) | 2. | 2. | 2. | 2. | |
Final hold (min) | 10. | 5. | 5. | 10. | |
I | 1252. | 1279. | 1251. | 1257. | 1257. |
Reference | Radulovic, Blagojevic, et al., 2009 | Boustie, Rapior, et al., 2005 | N/A | N/A | Wu, Krings, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | AT-1 | DB-5MS | HP-1 | HP-1 |
Column length (m) | 30. | 30. | 25. | 25. | |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.20 | 0.32 | |
Phase thickness (μm) | 0.25 | 0.25 | |||
Tstart (C) | 40. | 50. | 40. | 35. | 35. |
Tend (C) | 250. | 300. | 195. | 250. | 250. |
Heat rate (K/min) | 5. | 10. | 5. | 4. | 4. |
Initial hold (min) | 2. | 2. | 5. | ||
Final hold (min) | 10. | 40. | |||
I | 1257. | 1252. | 1262. | 1236. | 1236. |
Reference | Wu, Krings, et al., 2005 | Kelling, 2001 | Suriyaphan, Drake, et al., 2001 | Ong and Acree, 1999 | Ong and Acree, 1998 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary |
---|---|---|
Active phase | HP-1 | BPX-5 |
Column length (m) | 25. | 50. |
Carrier gas | He | |
Substrate | ||
Column diameter (mm) | 0.32 | 0.22 |
Phase thickness (μm) | 0.25 | |
Tstart (C) | 35. | 50. |
Tend (C) | 250. | 250. |
Heat rate (K/min) | 4. | 3. |
Initial hold (min) | 1. | |
Final hold (min) | 10. | |
I | 1236. | 1264. |
Reference | Ong, Acree, et al., 1998 | D'Arcy, Rintoul, et al., 1997 |
Comment | 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.
Jerkovic, Hegic, et al., 2010
Jerkovic, I.; Hegic, G.; Marijanovic, Z.; Bubalo, D.,
Organic extractives from Mentha spp. honey and the bee-stomach: methyl syringate, vomifoliol, terpenediol I, hotrienol, and other compounds,
Molecules, 2010, 15, 4, 2911-2924, https://doi.org/10.3390/molecules15042911
. [all data]
Jerkovic and Marijanovic, 2010
Jerkovic, I.; Marijanovic, Z.,
Oak (Quercus frainetto Ten.) honeydaw honey - approach to screening of volatile organic composition and antioxidant capacity (DPPH and FRAP assay),
Molecules, 2010, 15, 5, 3744-3756, https://doi.org/10.3390/molecules15053744
. [all data]
Jerkovic, Tuberso, et al., 2010
Jerkovic, I.; Tuberso, C.I.G.; Gugic, M.; Bubalo, D.,
Composition of Sulla (Hedysarum coronarium L.) honey solvent extractives determined by GC/MS: norisoprenoids and other volatile organic compounds,
Molecules, 2010, 15, 9, 6375-6385, https://doi.org/10.3390/molecules15096375
. [all data]
Pino, Marquez, et al., 2010
Pino, J.A.; Marquez, E.; Quijano, C.E.; Castro, D.,
Volatile compounds in noni (Morinda citrifolia L.) at two ripening stages,
Ciencia e Technologia de Alimentos, 2010, 30, 1, 183-187, https://doi.org/10.1590/S0101-20612010000100028
. [all data]
Laselan, Buettner, et al., 2009
Laselan, P.; Buettner, A.; Christlbauer, M.,
Investigation of the retronasal perseption of palm wine (Elaeis guineensis) aroma by application of sensory analysis and exhaled odorant measurement (EXOM),
African J. of Food, Agriculture, Nutrition and development, 2009, 9, 2, 793-813. [all data]
Radulovic, Blagojevic, et al., 2009
Radulovic, N.S.; Blagojevic, P.D.; Palic, R.M.; Zlatkovic, B.K.; Stevanovic, B.M.,
Volatiles from vegetative organs of the paleoendemic resurrection plants Ramonda serbica Panc. and Ramonda nathaliae Panc. at Petrov,
J. Serb. Chem. Soc., 2009, 74, 1, 35-44, https://doi.org/10.2298/JSC0901035R
. [all data]
Boustie, Rapior, et al., 2005
Boustie, J.; Rapior, S.; Fortin, H.; Tomas, S.; Bessiere, J.-M.,
Chemotaxonomic interest of volatile components in Lepista inversa and Lepista flaccida distinctions,
Cryptogamie, Mycologie, 2005, 26, 1, 1-4. [all data]
Wu, Krings, et al., 2005
Wu, S.; Krings, U.; Zorn, H.; Berger, R.G.,
Volatile compounds from the fruiting bodies of beefsteak fungus Fistulina hepatica (Schaeffer: Fr.) Fr.,
Food Chem., 2005, 92, 2, 221-226, https://doi.org/10.1016/j.foodchem.2004.07.013
. [all data]
Kelling, 2001
Kelling, F.J.,
Olfaction in houseflies: morphology and electrophysiology. Chapter 7. Chemical and electrophysiological analysis of components, present in natural products that attract houseflies, Dissertation, University of Groningen, The Netherlands, 2001. [all data]
Suriyaphan, Drake, et al., 2001
Suriyaphan, O.; Drake, M.; Chen, X.Q.; Cadwallader, K.R.,
Characteristic aroma components of British farmhouse cheddar cheese,
J. Agric. Food Chem., 2001, 49, 3, 1382-1387, https://doi.org/10.1021/jf001121l
. [all data]
Ong and Acree, 1999
Ong, P.K.C.; Acree, T.E.,
Similarities in the aroma chemistry of Gewürztraminer variety wines and lychee (Litchi chinesis Sonn.) fruit,
J. Agric. Food Chem., 1999, 47, 2, 665-670, https://doi.org/10.1021/jf980452j
. [all data]
Ong and Acree, 1998
Ong, P.K.C.; Acree, T.E.,
Gas chromatography/olfactory analysis of lychee (Litchi chinesis Sonn.),
J. Agric. Food Chem., 1998, 46, 6, 2282-2286, https://doi.org/10.1021/jf9801318
. [all data]
Ong, Acree, et al., 1998
Ong, P.K.C.; Acree, T.E.; Lavin, E.H.,
Characterization of volatiles in rambutan fruit (Nephelium lappaceum L.),
J. Agric. Food Chem., 1998, 46, 2, 611-615, https://doi.org/10.1021/jf970665t
. [all data]
D'Arcy, Rintoul, et al., 1997
D'Arcy, B.R.; Rintoul, G.B.; Rowland, C.Y.; Blackman, A.J.,
Composition of Australian honey extractives. 1. Norisoprenoids, monoterpenes, and other natural volatiles from blue gum (Eucalyptus leucoxylon) and yellow box (Eucalyptus melliodora) honeys,
J. Agric. Food Chem., 1997, 45, 5, 1834-1843, https://doi.org/10.1021/jf960625+
. [all data]
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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