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, custom temperature program
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 | SE-54 | DB-5 | SE-54 | HP-5MS |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | Helium | Helium | He | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Program | not specified | 35 0C (2 min) 10 0C/min -> 50 0C (2 min) 6 0C/min -> 250 0C | 40C(2min) => 40C/min => 60C(2min) => 6C/min => 180C => 15C/min => 230C(10min) | 35C(2min) => 40C/min => 60C(2min) => 6C/min => 180C => 10C/min => 230C(10min) | 40C(3min) => 2C/min => 180C => 10C/min => 250C(5min) |
I | 1268. | 1262. | 1262. | 1262. | 1276. |
Reference | Pino, Marquez, et al., 2010 | Christlbauer and Schieberle, 2009 | Buettner, 2007 | Lasekan, Buettner, et al., 2007 | Alissandrakis, Kibaris, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SE-54 | MFE-73 | MFE-73 | MFE-73 | MFE-73 |
Column length (m) | 30. | 30. | 30. | ||
Carrier gas | He | H2 | H2 | H2 | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | ||
Phase thickness (μm) | 0.25 | 0.1 | 0.1 | ||
Program | 40C(2min) => 40C/min => 50C(2min) => 6C/min => 180C => 15C/min => 230C (10min) | not specified | not specified | 40C(5min) => 2C/min => 120C => 10C/min => 210C(30min) | 40 C (5min) => 2C/min => 120C => 10 C/min => 210 C (30min) |
I | 1262. | 1249. | 1249. | 1249. | 1249. |
Reference | Buettner, 2004 | Escudero, Gogorza, et al., 2004 | Ferreira, Ortín, et al., 2002 | Aznar, López, et al., 2001 | Ferreira, Aznar, et al., 2001 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|
Active phase | CP Sil 5 CB | CP Sil 5 CB | CP Sil 5 CB | SE-54 |
Column length (m) | 50. | 50. | 50. | 30. |
Carrier gas | He | He | He | |
Substrate | ||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 1.2 | 1.2 | 0.25 | |
Program | 36C => 20C/min => 120C(20min) => 2C/min => 250C(30min) | 30C => 55C/min => 85C => 1C/min => 145C => 3C/min => 250C | 30C => 55C/min => 85C => 1C/min => 145C => 3C/min => 250C | 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C => 10C/min => 240C |
I | 1233. | 1230. | 1212. | 1262. |
Reference | Lermusieau, Bulens, et al., 2001 | Guyot, Scheirman, et al., 1999 | Guyot, Bouseta, et al., 1998 | Schermann and Schieberle, 1997 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
Christlbauer and Schieberle, 2009
Christlbauer, M.; Schieberle, P.,
Characterization of the key aroma compounds in beef and pork vegetable gravies a la chef by application of the aroma extract dilution analysis,
J. Agric. Food Chem., 2009, 57, 19, 9114-9112, https://doi.org/10.1021/jf9023189
. [all data]
Buettner, 2007
Buettner, A.,
A selective and sensitive approach to characterize odour-active and volatile constituents in small-scale human milk samples,
Flavour Fragr. J., 2007, 22, 6, 465-473, https://doi.org/10.1002/ffj.1822
. [all data]
Lasekan, Buettner, et al., 2007
Lasekan, O.; Buettner, A.; Christlbauer, M.,
Investigation of important odorants of palm wine (Elaeis guineensis),
Food Chem., 2007, 105, 1, 15-23, https://doi.org/10.1016/j.foodchem.2006.12.052
. [all data]
Alissandrakis, Kibaris, et al., 2005
Alissandrakis, E.; Kibaris, A.C.; Tarantilis, P.A.; Harizanis, P.C.; Polissiou, M.,
Flavour compounds of Greek cotton honey,
J. Sci. Food Agric., 2005, 85, 9, 1444-1452, https://doi.org/10.1002/jsfa.2124
. [all data]
Buettner, 2004
Buettner, A.,
Investigation of potent odorants and afterodor development in two chardonnay wines using the Buccal Odor Screening System (BOSS),
J. Agric. Food Chem., 2004, 52, 8, 2339-2346, https://doi.org/10.1021/jf035322b
. [all data]
Escudero, Gogorza, et al., 2004
Escudero, A.; Gogorza, B.; Melús, M.A.; Ortín, N.; Cacho, J.; Ferreira, V.,
Characterization of the aroma of a wine from Maccabeo. Key role played by compounds with low odor activity values,
J. Agric. Food Chem., 2004, 52, 11, 3516-3524, https://doi.org/10.1021/jf035341l
. [all data]
Ferreira, Ortín, et al., 2002
Ferreira, V.; Ortín, N.; Escudero, A.; López, R.; Cacho, J.,
Chemical characterization of the aroma of grenache Rosé wines: aroma extract dilution analysis, quantitative determination, and sensory reconstitution studies,
J. Agric. Food Chem., 2002, 50, 14, 4048-4054, https://doi.org/10.1021/jf0115645
. [all data]
Aznar, López, et al., 2001
Aznar, M.; López, R.; Cacho, J.F.; Ferreira, V.,
Identification and quantification of impact odorants of aged red wines from Rioja. GC-olfactometry, quantitative GC-MS, and odor evaluation of HPLC fractions,
J. Agric. Food Chem., 2001, 49, 6, 2924-2929, https://doi.org/10.1021/jf001372u
. [all data]
Ferreira, Aznar, et al., 2001
Ferreira, V.; Aznar, M.; López, R.; Cacho, J.,
Quantitative gas chromatography-olfactometry carried out at different dilutions of an extract. Differences in the odor profiles of four high-quality spanish aged red wines,
J. Agric. Food Chem., 2001, 49, 10, 4818-4824, https://doi.org/10.1021/jf010283u
. [all data]
Lermusieau, Bulens, et al., 2001
Lermusieau, G.; Bulens, M.; Collin, S.,
Use of GC-olfactometry to identify the hop aromatic compounds in beer,
J. Agric. Food Chem., 2001, 49, 8, 3867-3874, https://doi.org/10.1021/jf0101509
. [all data]
Guyot, Scheirman, et al., 1999
Guyot, C.; Scheirman, V.; Collin, S.,
Floral origin markers of heather honeys: Calluna vulgaris and Erica arborea,
Food Chem., 1999, 64, 1, 3-11, https://doi.org/10.1016/S0308-8146(98)00122-8
. [all data]
Guyot, Bouseta, et al., 1998
Guyot, C.; Bouseta, A.; Scheirman, V.; Collin, S.,
Floral origin markers of chestnut and lime tree honeys,
J. Agric. Food Chem., 1998, 46, 2, 625-633, https://doi.org/10.1021/jf970510l
. [all data]
Schermann and Schieberle, 1997
Schermann, P.; Schieberle, P.,
Evaluation of key odorants in milk chocolate and cocoa mass by aroma extract dilution analyses,
J. Agric. Food Chem., 1997, 45, 3, 867-872, https://doi.org/10.1021/jf960670h
. [all data]
Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
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