Butanoic acid, phenylmethyl ester
- Formula: C11H14O2
- Molecular weight: 178.2277
- IUPAC Standard InChI: InChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3
- IUPAC Standard InChIKey: VONGZNXBKCOUHB-UHFFFAOYSA-N
- CAS Registry Number: 103-37-7
- 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: Butyric acid, benzyl ester; Benzyl butanoate; Benzyl butyrate; Benzyl n-butanoate; Benzyl n-butyrate; n-Butyric acid benzyl ester; Benzylester kyseliny maselne; Butanoic acid, benzyl ester; NSC 8073; Phenylmethyl butanoate; Phenylmethyl butyrate
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Van Den Dool and Kratz 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-5MS | SPB-5 | Ultra-2 | SPB-5 | CP Sil 5 CB |
| Column length (m) | 30. | 30. | 25. | 30. | 50. |
| Carrier gas | He | He | H2 | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.33 | 0.25 | 0.4 |
| Tstart (C) | 60. | 60. | 40. | 60. | 60. |
| Tend (C) | 250. | 250. | 280. | 250. | 280. |
| Heat rate (K/min) | 4. | 4. | 3. | 4. | 3. |
| Initial hold (min) | 2. | 2. | 2. | 2. | 10. |
| Final hold (min) | 20. | 20. | 10. | 20. | 60. |
| I | 1347. | 1345. | 1339. | 1345. | 1312. |
| Reference | Pino, Mesa, et al., 2005 | Pino, Marbot, et al., 2004 | Ceva-Antunes, Bizzo, et al., 2003 | Pino, Marbot, et al., 2002 | Pino and Marbot, 2001 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-1 | HP-5 | HP-5 | DB-1 | DB-1 |
| Column length (m) | 30. | 50. | 30. | 60. | 60. |
| Carrier gas | H2 | He | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 1.05 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 40. | 50. | 50. | 50. | 40. |
| Tend (C) | 245. | 290. | 280. | 250. | 280. |
| Heat rate (K/min) | 3. | 2. | 4. | 3.5 | 2. |
| Initial hold (min) | 3. | 5. | 5. | 3. | |
| Final hold (min) | 20. | 10. | |||
| I | 1307. | 1354. | 1348. | 1325. | 1318. |
| Reference | Brat, Brillouet, et al., 2000 | David, Scanlan, et al., 2000 | Lazari, Skaltsa, et al., 2000 | Stashenko, Prada, et al., 1996 | Adedeji, Hartman, et al., 1991 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Packed |
|---|---|---|---|
| Active phase | DB-1 | DB-1 | SE-30 |
| Column length (m) | 30. | 30. | |
| Carrier gas | |||
| Substrate | Celite | ||
| Column diameter (mm) | 0.25 | 0.25 | |
| Phase thickness (μm) | |||
| Tstart (C) | 50. | 50. | 75. |
| Tend (C) | 300. | 300. | 228. |
| Heat rate (K/min) | 2. | 2. | |
| Initial hold (min) | |||
| Final hold (min) | |||
| I | 1311.1 | 1312.8 | 1325. |
| Reference | Chang, Sheng, et al., 1989 | Chang, Sheng, et al., 1989 | van den Dool and Kratz, 1963 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz 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.
Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R.,
Volatile components from mango (Mangifera indica L.) cultivars,
J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633
. [all data]
Pino, Marbot, et al., 2004
Pino, J.A.; Marbot, R.; Rosado, A.; Vázquez, C.,
Volatile constituents of Malay rose apple [Syzygium malaccense (L.) Merr. Perry],
Flavour Fragr. J., 2004, 19, 1, 32-35, https://doi.org/10.1002/ffj.1269
. [all data]
Ceva-Antunes, Bizzo, et al., 2003
Ceva-Antunes, P.M.N.; Bizzo, H.R.; Alves, S.M.; Antunes, O.A.C.,
Analysis of volatile compounds of taperebá (Spondias mombin L.) and Cajá (Spondias mombin L.) by simultaneous distillation and extraction (SDE) and solid phase microextraction (SPME),
J. Agric. Food Chem., 2003, 51, 5, 1387-1392, https://doi.org/10.1021/jf025873m
. [all data]
Pino, Marbot, et al., 2002
Pino, J.; Marbot, R.; Rosado, A.,
Volatile constituents of star apple (Chrysophyllum cainito L.) from Cuba,
Flavour Fragr. J., 2002, 17, 5, 401-403, https://doi.org/10.1002/ffj.1116
. [all data]
Pino and Marbot, 2001
Pino, J.A.; Marbot, R.,
Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit,
J. Agric. Food Chem., 2001, 49, 12, 5880-5882, https://doi.org/10.1021/jf010270g
. [all data]
Brat, Brillouet, et al., 2000
Brat, P.; Brillouet, J.-M.; Reynes, M.; Cogat, P.-O.; Ollé, D.,
Free volatile components of passion fruit puree obtained by flash vacuum-expansion,
J. Agric. Food Chem., 2000, 48, 12, 6210-6214, https://doi.org/10.1021/jf000645i
. [all data]
David, Scanlan, et al., 2000
David, F.; Scanlan, F.; Sandra, P.,
Retention time locking in flavor analysis, Proceedings 23rd ISCC; CD-ROM, 2000, retrieved from http://www.richrom.com/assets/CD23PDF. [all data]
Lazari, Skaltsa, et al., 2000
Lazari, D.M.; Skaltsa, H.D.; Constantinidis, T.,
Volatile constituents of Cerastium candidissimum, a Greek endemic species,
Flavour Fragr. J., 2000, 15, 3, 174-176, https://doi.org/10.1002/1099-1026(200005/06)15:3<174::AID-FFJ886>3.0.CO;2-Y
. [all data]
Stashenko, Prada, et al., 1996
Stashenko, E.E.; Prada, N.Q.; Martínez, J.R.,
HRGC/FID/NP and HRGC/MSD study of Colombian Ylang-Ylang (Cananga odorata) oils obtained by different extraction techniques,
J. Hi. Res. Chromatogr., 1996, 19, 6, 353-358, https://doi.org/10.1002/jhrc.1240190609
. [all data]
Adedeji, Hartman, et al., 1991
Adedeji, J.; Hartman, T.G.; Rosen, R.T.; Ho, C.-T.,
Free and glycosidically bound aroma compounds in hog plum (Spondias mombins L.),
J. Agric. Food Chem., 1991, 39, 8, 1494-1497, https://doi.org/10.1021/jf00008a025
. [all data]
Chang, Sheng, et al., 1989
Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K.,
Retention index of essential oil in temperature-programmed capillary column gas chromatography,
Acta Pharm. Sin., 1989, 24, 11, 847-852. [all data]
van den Dool and Kratz, 1963
van den Dool, H.; Kratz, P. Dec.,
A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography,
J. Chromatogr., 1963, 11, 463-471, https://doi.org/10.1016/S0021-9673(01)80947-X
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz 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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