1-Butanol, 3-methyl-, benzoate
- Formula: C12H16O2
- Molecular weight: 192.2542
- IUPAC Standard InChI: InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
- IUPAC Standard InChIKey: MLLAPOCBLWUFAP-UHFFFAOYSA-N
- CAS Registry Number: 94-46-2
- 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: Isopentyl alcohol, benzoate; Isoamyl benzoate; Isopentyl benzoate; Benzoic acid isoamyl ester; Benzoic acid, isopentyl ester; Benzoic acid, 1-(3-methyl)butyl ester; 1-(3-Methyl)butyl benzoate; Benzoic acid, 3-methylbutyl ester; 3-Methyl-1-butyl benzoate; 3-Methylbutyl benzoate; 1-Butanol, 3-methyl-, 1-benzoate; NSC 9284
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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 | 5 % Phenyl methyl siloxane | 5 % Phenyl methyl siloxane | DB-5 | SPB-5 | DB-1 |
| Column length (m) | 30. | 30. | 30. | 30. | 60. |
| Carrier gas | He | He | |||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
| Tstart (C) | 60. | 60. | 60. | 60. | 50. |
| Tend (C) | 270. | 270. | 240. | 250. | 250. |
| Heat rate (K/min) | 15. | 15. | 3. | 4. | 4. |
| Initial hold (min) | 2. | 0.1 | |||
| Final hold (min) | 15. | 15. | 20. | ||
| I | 1455. | 1463. | 1441. | 1430. | 1411. |
| Reference | Zaikin, 2010 | Zaikin, 2009 | Flamini, Cioni, et al., 2007 | Pino, Marbot, et al., 2004 | Flath, Light, et al., 1990 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Packed |
|---|---|---|---|---|---|
| Active phase | SE-30 | SE-30 | SE-30 | SE-30 | SE-30 |
| Column length (m) | 25. | 25. | 25. | 25. | |
| Carrier gas | N2 | N2 | N2 | N2 | |
| Substrate | Celite | ||||
| Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.33 | |
| Phase thickness (μm) | |||||
| Tstart (C) | 100. | 100. | 100. | 100. | 75. |
| Tend (C) | 300. | 300. | 300. | 228. | |
| Heat rate (K/min) | 10. | 2. | 6. | 6. | |
| Initial hold (min) | |||||
| Final hold (min) | |||||
| I | 1424. | 1412. | 1419. | 1421. | 1425. |
| Reference | Korhonen and Lind, 1985 | Korhonen and Lind, 1985 | Korhonen and Lind, 1985 | Korhonen, 1985 | van den Dool and Kratz, 1963 |
| Comment | MSDC-RI | MSDC-RI | 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.
Zaikin, 2010
Zaikin, V.G.,
Personal communication: Retention indices measured during 2010, 2010. [all data]
Zaikin, 2009
Zaikin, V.G.,
Personal Communication: Retention indices measured during the period 2008 to 2009, 2009. [all data]
Flamini, Cioni, et al., 2007
Flamini, G.; Cioni, P.L.; Morelli, I.; Bader, A.,
Essential oils of the aerial parts of three Salvia species from Jordan: Salvia lanigera, S. spinosa and S. syriaca,
Food Chem., 2007, 100, 2, 732-735, https://doi.org/10.1016/j.foodchem.2005.10.032
. [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]
Flath, Light, et al., 1990
Flath, R.A.; Light, D.M.; Jang, E.B.; Mon, T.R.; John, J.O.,
Headspace Examination of Volatile Emissions from Ripening Papaya (Carica papaya L., Solo Variety),
J. Agric. Food Chem., 1990, 38, 4, 1060-1063, https://doi.org/10.1021/jf00094a032
. [all data]
Korhonen and Lind, 1985
Korhonen, I.O.O.; Lind, M.A.,
Gas-liquid chromatographic analyses. XXXVII. Capillary column studies of benzoyl and monochlorobenzoyl esters of lower saturated branched-chain alcohols,
J. Chromatogr., 1985, 323, 2, 331-342, https://doi.org/10.1016/S0021-9673(01)90395-4
. [all data]
Korhonen, 1985
Korhonen, I.O.O.,
Gas-liquid chromatographic analyses. XLIV. Benzoyl and pentafluorobenzoyl esters of lower saturated branched-chain and unsaturated alcohols on SE-30 and OV-351 capillary columns,
J. Chromatogr., 1985, 329, 359-369, https://doi.org/10.1016/S0021-9673(01)81942-7
. [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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