Benzoic acid
- Formula: C7H6O2
- Molecular weight: 122.1213
- IUPAC Standard InChI: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
- IUPAC Standard InChIKey: WPYMKLBDIGXBTP-UHFFFAOYSA-N
- CAS Registry Number: 65-85-0
- 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: Benzenecarboxylic acid; Benzeneformic acid; Benzenemethanoic acid; Benzoesaeure GK; Benzoesaeure GV; Carboxybenzene; Dracylic acid; Phenylcarboxylic acid; Phenylformic acid; Retarder BA; Retardex; Salvo, liquid; Solvo, powder; Tenn-Plas; Acide benzoique; Benzoic acid, tech.; Kyselina benzoova; Benzoesaeure; Salvo powder; E 210; HA 1; HA 1 (acid); Phenylcarboxy; Benzenemethonic acid; Diacylic acid; Flowers of benjamin; Flowers of benzoin; Oracylic acid; Retarder BAX; NSC 149
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Normal alkane RI, 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 | CP Wax 52 CB | HP-Innowax | RTX-Wax | DB-Wax | DB-Wax Etr |
| Column length (m) | 30. | 50. | 30. | 30. | 60. |
| Carrier gas | Helium | Helium | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.20 | 0.25 | 0.32 | 0.25 |
| Phase thickness (μm) | 0.50 | 0.20 | 0.5 | 0.25 | 0.25 |
| Tstart (C) | 40. | 45. | 40. | 40. | 40. |
| Tend (C) | 230. | 190. | 220. | 230. | 230. |
| Heat rate (K/min) | 4. | 4. | 10. | 4. | 2. |
| Initial hold (min) | 2. | 2. | 5. | 2. | 5. |
| Final hold (min) | 15. | 50. | 10. | 15. | 100. |
| I | 2438. | 2448. | 2417. | 2449. | 2451. |
| Reference | Birtic, Ginies, et al., 2009 | Soria, Sanz, et al., 2008 | Prososki, Etzel, et al., 2007 | Fan and Qian, 2006 | Ibarz, Ferreira, et al., 2006 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | Carbowax 20M | TC-FFAP | DB-Wax | DB-Wax | DB-Wax |
| Column length (m) | 50. | 60. | 60. | 30. | 30. |
| Carrier gas | Helium | He | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.4 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 40. | 60. | 40. | 50. | 50. |
| Tend (C) | 190. | 220. | 220. | 220. | 220. |
| Heat rate (K/min) | 4. | 3. | 3. | 4. | 4. |
| Initial hold (min) | 2. | 5. | 4. | 4. | |
| Final hold (min) | 30. | 30. | 20. | 20. | |
| I | 2425. | 2449. | 2457. | 2408. | 2416. |
| Reference | de la Fuente, Martinez-Castro, et al., 2005 | Kurose and Yatagai, 2005 | López, Ezpeleta, et al., 2004 | Osorio, Duque, et al., 2002 | Osorio, Duque, et al., 2002 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | DB-Wax | DB-Wax | DB-Wax | DB-Wax |
| Column length (m) | 60. | 25. | 25. | 30. | 30. |
| Carrier gas | He | He | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 40. | 50. | 50. | 50. | 50. |
| Tend (C) | 200. | 200. | 200. | 240. | 240. |
| Heat rate (K/min) | 2. | 4. | 4. | 4. | 4. |
| Initial hold (min) | 4. | 4. | 3. | 3. | |
| Final hold (min) | 10. | 10. | 10. | 10. | |
| I | 2410. | 2405. | 2409. | 2390. | 2407. |
| Reference | Wei, Mura, et al., 2001 | Morales, Duque, et al., 2000 | Morales, Duque, et al., 2000 | Parada, Duque, et al., 2000 | Parada, Duque, et al., 2000 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | DB-Wax | PEG-20M | DB-Wax | DB-Wax |
| Column length (m) | 30. | 30. | 60. | 30. | 30. |
| Carrier gas | He | He | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
| Tstart (C) | 50. | 50. | 70. | 20. | 50. |
| Tend (C) | 240. | 240. | 210. | 200. | 200. |
| Heat rate (K/min) | 4. | 4. | 3. | 4. | 4. |
| Initial hold (min) | 3. | 3. | 4. | 4. | |
| Final hold (min) | 10. | 10. | 10. | 10. | |
| I | 2390. | 2410. | 2385. | 2410. | 2409. |
| Reference | Parada and Duque, 1998 | Parada and Duque, 1998 | Awano, Honda, et al., 1997 | Morales, Albarracín, et al., 1996 | Morales, Albarracín, et al., 1996 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary |
|---|---|
| Active phase | DB-Wax |
| Column length (m) | 30. |
| Carrier gas | Helium |
| Substrate | |
| Column diameter (mm) | 0.32 |
| Phase thickness (μm) | |
| Tstart (C) | 40. |
| Tend (C) | 200. |
| Heat rate (K/min) | 6. |
| Initial hold (min) | 1. |
| Final hold (min) | |
| I | 2400. |
| Reference | Andersen J.F., Mikolajczak K.L., et al., 1987 |
| Comment | MSDC-RI |
References
Go To: Top, Normal alkane RI, 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.
Birtic, Ginies, et al., 2009
Birtic, S.; Ginies, C.; Causse, M.; Renard, C.M.G.C.; Page, D.,
Changes in volatiles and glycosides during fruit maturartion of two contrasted tomato (Solanum lycopersicum) lines,
J. Agric. Food Chem., 2009, 57, 2, 591-598, https://doi.org/10.1021/jf8023062
. [all data]
Soria, Sanz, et al., 2008
Soria, A.C.; Sanz, J.; Martinez-Castro, I.,
SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles,
Eur. Food Res. Technol., 2008, 1-12. [all data]
Prososki, Etzel, et al., 2007
Prososki, R.A.; Etzel, M.R.; Rankin, S.A.,
Solvent type affects the number, distribution, and relative quantities of volatile compounds found in sweet whey powder,
J. Dairy Sci., 2007, 90, 2, 523-531, https://doi.org/10.3168/jds.S0022-0302(07)71535-7
. [all data]
Fan and Qian, 2006
Fan, W.; Qian, M.C.,
Characterization of Aroma Compounds of Chinese Wuliangye and Jiannanchun Liquors by Aroma Extract Dilution Analysis,
J. Agric. Food Chem., 2006, 54, 7, 2695-2704, https://doi.org/10.1021/jf052635t
. [all data]
Ibarz, Ferreira, et al., 2006
Ibarz, M.J.; Ferreira, V.; Hernández-Orte, P.; Loscos, N.; Cacho, J.,
Optimization and evaluation of a procedure for the gas chromatographic-mass spectrometric analysis of the aromas generated by fast acid hydrolysis of flavor precursors extracted from grapes,
J. Chromatogr. A, 2006, 1116, 1-2, 217-229, https://doi.org/10.1016/j.chroma.2006.03.020
. [all data]
de la Fuente, Martinez-Castro, et al., 2005
de la Fuente, E.; Martinez-Castro, I.; Sanz, J.,
Characterization of Spanish unifloral honeys by solid phase microextraction and gas chromatography-mass spectrometry,
J. Sep. Sci., 2005, 28, 9-10, 1093-1100, https://doi.org/10.1002/jssc.200500018
. [all data]
Kurose and Yatagai, 2005
Kurose, K.; Yatagai, M.,
Components of the essential oils of Azadirachta indica A. Juss, Azadirachta siamensis Velton, and Azadirachta excelsa (Jack) Jacobs and their comparison,
J. Wood Sci., 2005, 51, 2, 185-188, https://doi.org/10.1007/s10086-004-0640-4
. [all data]
López, Ezpeleta, et al., 2004
López, R.; Ezpeleta, E.; Sánchez, I.; Cacho, J.; Ferreira, V.,
Analysis of the aroma intensities of volatile compounds released from mild acid hydrolysates of odourless precursors extracted from Tempranillo and Grenache grapes using gas chromatography-olfactometry,
Food Chem., 2004, 88, 1, 95-103, https://doi.org/10.1016/j.foodchem.2004.01.025
. [all data]
Osorio, Duque, et al., 2002
Osorio, C.; Duque, C.; Suarez, M.; Salamanca, L.E.; Uruena, F.,
Free, glycosidically bound, and phosphate bound flavor constituents of badea (Passiflora quadrangularis) fruit pulp,
J. Sep. Sci., 2002, 25, 3, 147-154, https://doi.org/10.1002/1615-9314(20020201)25:3<147::AID-JSSC147>3.0.CO;2-G
. [all data]
Wei, Mura, et al., 2001
Wei, A.; Mura, K.; Shibamoto, T.,
Antioxidative activity of volatile chemicals extracted from beer,
J. Agric. Food Chem., 2001, 49, 8, 4097-4101, https://doi.org/10.1021/jf010325e
. [all data]
Morales, Duque, et al., 2000
Morales, A.L.; Duque, C.; Bautista, E.,
Identification of free and glycosidically bound volatiles and glycosides by capillary GC and capillary GC-MS in Lulo del Chocó (Solanum topiro),
J. Hi. Res. Chromatogr., 2000, 23, 5, 379-385, https://doi.org/10.1002/(SICI)1521-4168(20000501)23:5<379::AID-JHRC379>3.0.CO;2-B
. [all data]
Parada, Duque, et al., 2000
Parada, F.; Duque, C.; Fujimoto, Y.,
Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors in Melón de olor fruit pulp (Sicana odorifera),
J. Agric. Food Chem., 2000, 48, 12, 6200-6204, https://doi.org/10.1021/jf0007232
. [all data]
Parada and Duque, 1998
Parada, F.; Duque, C.,
Studies on the aroma of piñuela fruit pulp (Bromelia plumieri): Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors,
J. Hi. Res. Chromatogr., 1998, 21, 10, 577-581, https://doi.org/10.1002/(SICI)1521-4168(19981001)21:10<577::AID-JHRC577>3.0.CO;2-V
. [all data]
Awano, Honda, et al., 1997
Awano, K.; Honda, T.; Ogawa, T.; Suzuki, S.; Matsunaga, Y.,
Volatile components of Phalaenopsis schilleriana Rehb. f.,
Flavour Fragr. J., 1997, 12, 5, 341-344, https://doi.org/10.1002/(SICI)1099-1026(199709/10)12:5<341::AID-FFJ657>3.0.CO;2-L
. [all data]
Morales, Albarracín, et al., 1996
Morales, A.L.; Albarracín, D.; Rodríguez, J.; Duque, C.; Riaño, L.E.; Espitia, J.,
Volatile constituents from Andes berry (Rubus glaucus Benth),
J. Hi. Res. Chromatogr., 1996, 19, 10, 585-587, https://doi.org/10.1002/jhrc.1240191011
. [all data]
Andersen J.F., Mikolajczak K.L., et al., 1987
Andersen J.F.; Mikolajczak K.L.; Reed D.K.,
Analysis of peach bark volatiles and their electroantennogram activity with lesser pechtree borer, Synanthedon pictipes (Grote and Robinson),
J. Chem. Ecol., 1987, 13, 11, 2103-2114, https://doi.org/10.1007/BF01012874
. [all data]
Notes
Go To: Top, Normal alkane RI, 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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