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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Van Den Dool and Kratz RI, 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 | FFAP | FFAP | FFAP | FFAP | FFAP |
Column length (m) | 25. | 30. | 30. | 30. | 30. |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.25 | 0.32 |
Phase thickness (μm) | 0.2 | 0.25 | 0.25 | 0.25 | 0.25 |
Program | 40C(1min) => 40C/min => 60C(1min) => 6C/min => 180C => 15C/min => 240C | 40C(2min) => 6C/min => 150C => 20C/min => 230C | 35C(2min) => 40C/min => 60C(2min) => 6C/min => 180C => 20C/min => 230C(10min) | 40C(1min) => 40C/min => 50C(2min) => 6C/min => 240C | 35C (2min) => 60C/min => 50C (2min) => 6C/min => 240C (10min) |
I | 2554. | 2582. | 2561. | 2557. | 2570. |
Reference | Frauendorfer and Schieberle, 2006 | Schuh and Schieberle, 2006 | Fritsch and Schieberle, 2005 | Jezussek, Juliano, et al., 2002 | Kirchhoff and Schieberle, 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | FFAP | DB-Wax | FFAP | DB-FFAP | FFAP |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.32 | 0.32 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Program | 35C (2min) => 60C/min => 50C (2min) => 6C/min => 240C (10min) | 20C(30s) => fast => 60C => 4C/min => 220C (20min) | 40C(2min) => 40C/min => 60C(2min) => 6C/min => 240C(10min) | 35C(2min) => 40C/min => 60C (2min) => 5C/min => 240C | 35C(2min) => 40C/min => 60C => 6C/min => 180C 20C/min => 240C(10min) |
I | 2570. | 2530. | 2570. | 2569. | 2595. |
Reference | Kirchhoff and Schieberle, 2002 | Cantergiani, Brevard, et al., 2001 | Kirchhoff and Schieberle, 2001 | Rychlik and Bosset, 2001 | Zimmermann and Schieberle, 2000 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary |
---|---|---|
Active phase | FFAP | FFAP |
Column length (m) | 30. | 30. |
Carrier gas | He | He |
Substrate | ||
Column diameter (mm) | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 |
Program | 35C (2min) => 40C/min => 60C => 4C/min => 230C (10min) | 35C (2min) => 40C/min => 60C => 4C/min => 230C (10min) |
I | 2550. | 2550. |
Reference | Derail, Hofmann, et al., 1999 | Derail, Hofmann, et al., 1999 |
Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz RI, 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.
Frauendorfer and Schieberle, 2006
Frauendorfer, F.; Schieberle, P.,
Identification of the key aroma compounds in Cocoa powder based on molecular sensoly correlations,
J. Agr. Food Chem., 2006, 54, 15, 5521-5529, https://doi.org/10.1021/jf060728k
. [all data]
Schuh and Schieberle, 2006
Schuh, C.; Schieberle, P.,
Characterization of the Key Aroma Compounds in the Beverage Prepared from Darjeeling Black Tea: Quantitative Differences between Tea Leaves and Infusion,
J. Agric. Food Chem., 2006, 54, 3, 916-924, https://doi.org/10.1021/jf052495n
. [all data]
Fritsch and Schieberle, 2005
Fritsch, H.T.; Schieberle, P.,
Identification based on quantitative measurements and aroma recombination of the character impact odorants in a Bavarian Pilsner-type beer,
J. Agric. Food Chem., 2005, 53, 19, 7544-7551, https://doi.org/10.1021/jf051167k
. [all data]
Jezussek, Juliano, et al., 2002
Jezussek, M.; Juliano, B.O.; Schieberle, P.,
Comparison of key aroma compounds in cooked brown rice varieties based on aroma extract dilution analysis,
J. Agric. Food Chem., 2002, 50, 5, 1101-1105, https://doi.org/10.1021/jf0108720
. [all data]
Kirchhoff and Schieberle, 2002
Kirchhoff, E.; Schieberle, P.,
Quantitation of odor-active compounds in rye flour and rye sourdough using stable isotope dilution assays,
J. Agric. Food Chem., 2002, 50, 19, 5378-5385, https://doi.org/10.1021/jf020236h
. [all data]
Cantergiani, Brevard, et al., 2001
Cantergiani, E.; Brevard, H.; Krebs, Y.; Feria-Morales, A.; Amadò, R.; Yeretzian, C.,
Characterisation of the aroma of green Mexican coffee and identification of mouldy/earthy defect,
Eur. Food Res. Technol., 2001, 212, 6, 648-657, https://doi.org/10.1007/s002170100305
. [all data]
Kirchhoff and Schieberle, 2001
Kirchhoff, E.; Schieberle, P.,
Determination of key aroma compounds in the crumb of a three-stage sourdough rye bread by stable isotope dilution assays and sensory studies,
J. Agric. Food Chem., 2001, 49, 9, 4304-4311, https://doi.org/10.1021/jf010376b
. [all data]
Rychlik and Bosset, 2001
Rychlik, M.; Bosset, J.O.,
Flavour and off-flavour compoundsof SwissGruy ere cheese. Evaluation of potent odorants,
Int. Dairy J., 2001, 11, 11-12, 895-901, https://doi.org/10.1016/S0958-6946(01)00108-X
. [all data]
Zimmermann and Schieberle, 2000
Zimmermann, M.; Schieberle, P.,
Important odorants of sweet bell pepper powder (Capsicum annuum cv. annuum): differences between samples of Hungarian and Morrocan origin,
Eur. Food Res. Technol., 2000, 211, 3, 175-180, https://doi.org/10.1007/s002170050019
. [all data]
Derail, Hofmann, et al., 1999
Derail, C.; Hofmann, T.; Schieberle, P.,
Differences in key odorants of handmade juice of yellow-flesh peaches (Prunus persica L.) induced by the workup procedure,
J. Agric. Food Chem., 1999, 47, 11, 4742-4745, https://doi.org/10.1021/jf990459g
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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