n-Octanoic acid isopropyl ester
- Formula: C11H22O2
- Molecular weight: 186.2912
- IUPAC Standard InChI: InChI=1S/C11H22O2/c1-4-5-6-7-8-9-11(12)13-10(2)3/h10H,4-9H2,1-3H3
- IUPAC Standard InChIKey: WCGIIHOFOFCKSM-UHFFFAOYSA-N
- CAS Registry Number: 5458-59-3
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Octanoic acid, 1-methylethyl ester; Octanoic acid, isopropyl ester; iso-Propyl n-octanoate; Isopropyl octanoate; 2-Propyl octanoate; Isopropyl caprylate
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Mass spectrum (electron ionization)
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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
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Japan AIST/NIMC Database- Spectrum MS-NW-5206 |
| NIST MS number | 232529 |
Gas Chromatography
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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
Kovats' RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | BP-1 | 1213. | Khan, Verma, et al., 2006 | 30. m/0.32 mm/0.25 μm, N2; Program: 60C => 5C/min => 220C (5min) => 3C/min => 245C(5min) |
| Capillary | SPB-1 | 1178. | Riu-Aumatell, Castellari, et al., 2004 | 30. m/0.25 mm/0.25 μm; Program: not specified |
Kovats' RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Supelcowax | 1471. | Riu-Aumatell, Castellari, et al., 2004 | 30. m/0.25 mm/0.25 μm, 60. C @ 5. min, 3. K/min, 240. C @ 10. min |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-30 | 1219. | Vinogradov, 2004 | Program: not specified |
| Capillary | DB-1 | 1218. | Takeoka, Flath, et al., 1988 | 30. m/0.25 mm/0.25 μm, H2; Program: 30C (2min) => 2C/min => 150C => 4C/min => 250C |
| Capillary | DB-1 | 1218. | Takeoka, Flath, et al., 1988 | 30. m/0.25 mm/0.25 μm, H2; Program: 30C (2min) => 2C/min => 150C => 4C/min => 250C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1419. | Vinogradov, 2004 | Program: not specified |
References
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Khan, Verma, et al., 2006
Khan, M.; Verma, S.C.; Srivastava, S.K.; Shawl, A.S.; Syamsundar, K.V.; Khanuja, S.P.S.; Kumar, T.,
Essential oil composition of Taxus wallichiana Zucc. from the Northern Himalayan region of India,
Flavour Fragr. J., 2006, 21, 5, 772-775, https://doi.org/10.1002/ffj.1682
. [all data]
Riu-Aumatell, Castellari, et al., 2004
Riu-Aumatell, M.; Castellari, M.; López-Tamames, E.; Galassi, S.; Buxaderas, S.,
Characterisation of volatile compounds of fruit juices and nectars by HS/SPME and GC/MS,
Food Chem., 2004, 87, 4, 627-637, https://doi.org/10.1016/j.foodchem.2003.12.033
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Takeoka, Flath, et al., 1988
Takeoka, G.R.; Flath, R.A.; Güntert, M.; Jennings, W.,
Nectarine volatiles: vacuum steam distillation versus headspace sampling,
J. Agric. Food Chem., 1988, 36, 3, 553-560, https://doi.org/10.1021/jf00081a037
. [all data]
Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
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