Acetic acid, octyl ester
- Formula: C10H20O2
- Molecular weight: 172.2646
- IUPAC Standard InChIKey: YLYBTZIQSIBWLI-UHFFFAOYSA-N
- CAS Registry Number: 112-14-1
- 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: n-Octyl acetate; Caprylyl acetate; Octyl acetate; Octyl alcohol acetate; 1-Octyl acetate; Acetic acid n-octyl ester; n-Octanyl acetate; n-Octyl ethanoate; Acetate C-8; 1-Octanol acetate; NSC 67348; Octanol acetate
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Van Den Dool and Kratz RI, non-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 | VF-5MS | BPX-5 | SE-52 | SE-52 | DB-5 |
Column length (m) | 30. | 30. | 25. | 30. | 30. |
Carrier gas | He | H2 | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.52 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.43 | 0.15 | 0.25 |
Program | 40C(2min) => 5C/min => 200C (2min) => 30C/min => 260C | 35C(5min) => 3C/min => 210C => 40C/min => 240C (4min) | 60C(8min) => 3C/min => 180C => 20C/min => 250C(10min) | 45C => 1C/min => 100C => 5C/min => 250C (10min) | 50C (1min) => 5C/min => 100C => 10C/min => 250C (9min) |
I | 1199. | 1216. | 1219. | 1208. | 1213. |
Reference | Carasek and Pawliszyn, 2006 | Cardeal, da Silva, et al., 2006 | Frizzo, Lorenzo, et al., 2004 | Sacchetti, Medici, et al., 2004 | Beaulieu and Grimm, 2001 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary |
---|---|---|---|
Active phase | HP-5 | BPX-5 | SE-52 |
Column length (m) | 30. | 50. | 60. |
Carrier gas | He | He | He |
Substrate | |||
Column diameter (mm) | 0.25 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.50 | 0.40 |
Program | 50C => 6C/min => 100C => 4C/min => 280C | 0 0C (8 min) -> (1 min) -> 50 0C (2 min) 2.5 0C/min -> 100 0C 6 0C/min -> 250 0C | 45 C (6 min) 3 C/min -> 111 0C 2 C/min -> 160 C 3 C/min -> 300 C (15 min) |
I | 1210. | 1213. | 1209. |
Reference | Isidorov, Krajewska, et al., 2001 | Bauchot, Mottram, et al., 1998 | Mondello, Dugo, et al., 1995 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz RI, non-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.
Carasek and Pawliszyn, 2006
Carasek, E.; Pawliszyn, J.,
Screening of Tropical Fruit Volatile Compounds Using Solid-Phase Microextraction (SPME) Fibers and Internally Cooled SPME Fiber,
J. Agric. Food Chem., 2006, 54, 23, 8688-8696, https://doi.org/10.1021/jf0613942
. [all data]
Cardeal, da Silva, et al., 2006
Cardeal, Z.L.; da Silva, M.D.R.G.; Marriott, P.J.,
Comprehensive two-dimensional gas chromatography/mass spectrometric analysis of pepper volatiles,
Rapid Commun. Mass Spectrom., 2006, 20, 19, 2823-2836, https://doi.org/10.1002/rcm.2665
. [all data]
Frizzo, Lorenzo, et al., 2004
Frizzo, C.D.; Lorenzo, D.; Dellacassa, E.,
Composition and seasonal variation of the essential oils from two mandarin cultivars of Southern Brazil,
J. Agric. Food Chem., 2004, 52, 10, 3036-3041, https://doi.org/10.1021/jf030685x
. [all data]
Sacchetti, Medici, et al., 2004
Sacchetti, G.; Medici, A.; Maietti, S.; Radice, M.; Muzzoli, M.; Manfredini, S.; Braccioli, E.; Bruni, R.,
Composition and functional properties of the essential oil of Amazonian basil, Ocimum micranthum Willd., Labiatae in comparison with commercial essential oils,
J. Agric. Food Chem., 2004, 52, 11, 3486-3491, https://doi.org/10.1021/jf035145e
. [all data]
Beaulieu and Grimm, 2001
Beaulieu, J.C.; Grimm, C.C.,
Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction,
J. Agric. Food Chem., 2001, 49, 3, 1345-1352, https://doi.org/10.1021/jf0005768
. [all data]
Isidorov, Krajewska, et al., 2001
Isidorov, V.A.; Krajewska, U.; Dubis, E.N.; Jdanova, M.A.,
Partition coefficients of alkyl aromatic hydrocarbons and esters in a hexane-acetonitrile system,
J. Chromatogr. A, 2001, 923, 1-2, 127-136, https://doi.org/10.1016/S0021-9673(01)00929-3
. [all data]
Bauchot, Mottram, et al., 1998
Bauchot, A.D.; Mottram, D.S.; Dodson, A.T.; John, P.,
Effect of aminocyclopropane-1-carboxylic acid oxidase antisense gene on the formation of volatile esters in cantaloupe charentais melon (Cv. Védrandais),
J. Agric. Food Chem., 1998, 46, 11, 4787-4792, https://doi.org/10.1021/jf980692z
. [all data]
Mondello, Dugo, et al., 1995
Mondello, L.; Dugo, P.; Basile, A.; Dugo, G.,
Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures,
J. Microcolumn Sep., 1995, 7, 6, 581-591, https://doi.org/10.1002/mcs.1220070605
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, non-polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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