Benzoic acid, 2-methylpropyl ester
- Formula: C11H14O2
- Molecular weight: 178.2277
- IUPAC Standard InChI: InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
- IUPAC Standard InChIKey: KYZHGEFMXZOSJN-UHFFFAOYSA-N
- CAS Registry Number: 120-50-3
- 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: Benzoic acid, isobutyl ester; Isobutyl benzoate; 2-methylpropyl benzoate
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Options:
Data at NIST subscription sites:
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
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-1 | HP-1 | HP-1 | Methyl Silicone | HP-1 |
| Column length (m) | 50. | 50. | 50. | 60. | 50. |
| Carrier gas | He | He | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.2 | 0.2 | 0.2 | 0.3 | 0.2 |
| Phase thickness (μm) | 0.33 | 0.5 | 0.33 | 0.5 | |
| Tstart (C) | 60. | 60. | 60. | 50. | 60. |
| Tend (C) | 250. | 250. | 250. | 240. | 220. |
| Heat rate (K/min) | 2. | 2. | 2. | 3. | 2. |
| Initial hold (min) | 4. | 4. | |||
| Final hold (min) | 30. | 120. | 30. | 45. | |
| I | 1308. | 1298. | 1308. | 1326. | 1306. |
| Reference | Castel, Fernandez, et al., 2006 | Castel, Fernandez, et al., 2006, 2 | Castel, Fernandez, et al., 2006, 2 | Chalchat and Özcan, 2005 | Fernandez, Lizzani-Cuvelier, et al., 2003 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary |
|---|---|---|
| Active phase | SE-30 | DB-1 |
| Column length (m) | 25. | 60. |
| Carrier gas | N2 | |
| Substrate | ||
| Column diameter (mm) | 0.22 | 0.32 |
| Phase thickness (μm) | ||
| Tstart (C) | 100. | 50. |
| Tend (C) | 250. | |
| Heat rate (K/min) | 6. | 4. |
| Initial hold (min) | 0.1 | |
| Final hold (min) | 5. | |
| I | 1306. | 1302. |
| Reference | Korhonen, 1986 | Flath, Mon, et al., 1983 |
| 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.
Castel, Fernandez, et al., 2006
Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Perichet, C.; Delbecque, C.; Arnaudo, J.-F.,
Volatile constituents of benzoin gums: Siam and Sumatra, part 2. Study of headspace sampling methods,
Flavour Fragr. J., 2006, 21, 1, 59-67, https://doi.org/10.1002/ffj.1502
. [all data]
Castel, Fernandez, et al., 2006, 2
Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Perichet, C.; Lavoine, S.,
Characterization of the Chemical Composition of a Byproduct from Siam Benzoin Gum,
J. Agric. Food Chem., 2006, 54, 23, 8848-8854, https://doi.org/10.1021/jf061193y
. [all data]
Chalchat and Özcan, 2005
Chalchat, J.-C.; Özcan, M.,
Constituents of the essential oil of Sideritis erythantha Boiss. Heldr. Var. erythrantha,
Gen. Appl. Plant Physiology, 2005, 31, 1-2, 65-70. [all data]
Fernandez, Lizzani-Cuvelier, et al., 2003
Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Périchet, C.; Delbecque, C.,
Volatile constituents of benzoin gums: Siam and Sumatra. Part 1.,
Flavour Fragr. J., 2003, 18, 4, 328-333, https://doi.org/10.1002/ffj.1230
. [all data]
Korhonen, 1986
Korhonen, I.O.O.,
Gas-Liquid Chromatographic Analyses. XLVII. Retention Increments of Some Lower Saturated Branched-Chain, Unsaturated and Chlorinated Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns,
J. Chromatogr., 1986, 360, 63-78, https://doi.org/10.1016/S0021-9673(00)91652-2
. [all data]
Flath, Mon, et al., 1983
Flath, R.A.; Mon, T.R.; Lorenz, G.; Whitten, C.J.; Mackley, J.W.,
Volatile components of Acacia sp. blossoms,
J. Agric. Food Chem., 1983, 31, 6, 1167-1170, https://doi.org/10.1021/jf00120a008
. [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
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.