Hexanoic acid, hexyl ester
- Formula: C12H24O2
- Molecular weight: 200.3178
- IUPAC Standard InChI: InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3
- IUPAC Standard InChIKey: NCDCLPBOMHPFCV-UHFFFAOYSA-N
- CAS Registry Number: 6378-65-0
- Chemical structure:
This structure is also available as a 2d Mol file - Isotopologues:
- Other names: n-Hexyl hexanoate; Hexyl caproate; Hexyl hexanoate; Hexyl hexoate; n-Hexyl caproate; n-Hexyl n-hexanoate; Hexyl n-hexanoate; Esyl esanoate
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Normal alkane 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 | DB-5 MS | HP-1 | HP-5 MS | DB-5 | BPX-5 |
| Column length (m) | 30. | 30. | 30. | 30. | |
| Carrier gas | Helium | Helium | Helium | Helium | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.25 | |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
| Program | 70 0C 5 0C/min -> 120 0C 10 0C/min -> 280 0C (20 min) | not specified | not specified | 50 0C m6 0C/min -> 140 0C 5 0C/min -> 160 0C (1 min) 10 0C/min -> 200 0C | 70 0C (1 min) 3 0C/min -> 142 0C 5 0C/min -> 225 0C (10 min) |
| I | 1371. | 1370. | 1394. | 1386. | 1392. |
| Reference | Purushothaman and Ravi, 2013 | Yasuda and Higuchi, 2012 | Pino, Marquez, et al., 2010 | Courtois, Paine, et al., 2009 | Ortiz, Echeverra, et al., 2009 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | LM-5 | LM-5 | LM-5 | VB-5 | DB-5 |
| Column length (m) | 30. | 30. | 30. | 60. | 30. |
| Carrier gas | Helium | Helium | Helium | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 1. | 0.25 | |||
| Program | 50 0C (10 min) 2 oC/min -> 75 0C 3 0C/min -> 150 0C 5 0C/min -> 200 0C | not specified | not specified | 35C(1min) => 4C/min => 175C => 10C/min => 260C | 40C(1min) => 9C/min => 130C => 2C/min => 230C |
| I | 1383. | 1371. | 1392. | 1375. | 1387. |
| Reference | Janzanntti, Franco, et al., 2007 | Janzanntti, Franco, et al., 2007 | Janzanntti, Franco, et al., 2007 | Karlshøj, Nielsen, et al., 2007 | Hamm, Bleton, et al., 2005 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | SPB-5 | SE-30 | DB-1 | HP-5 | HP-5 |
| Column length (m) | 30. | 30. | 30. | 30. | |
| Carrier gas | He | H2 | |||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
| Program | 30C(3min) => 5C/min => 80C => 4C/min => 95C => 5C/min => 115C => 10C/min => 200C | not specified | 40C(10min) => 2C/min => 110C => 5C/min => 200C(10min) | not specified | not specified |
| I | 1383. | 1371. | 1367. | 1383. | 1370. |
| Reference | Crook, Boylston, et al., 2004 | Vinogradov, 2004 | Alves and Franco, 2003 | Jordán, Goodner, et al., 2002 | Jordán, Goodner, et al., 2002 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|
| Active phase | HP-5 | DB-1 | DB-1 | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. |
| Column length (m) | 30. | 30. | 30. | 50. |
| Carrier gas | H2 | H2 | Hydrogen | |
| Substrate | ||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | |
| Program | 40C (6min) => 2.5C/min => 150C => 90C/min => 250C | 30C (2min) => 2C/min => 150C => 4C/min => 250C | 30C (2min) => 2C/min => 150C => 4C/min => 250C | not specified |
| I | 1379. | 1367. | 1369. | 1371. |
| Reference | Jordán, Margaría, et al., 2002 | Takeoka, Flath, et al., 1988 | Takeoka, Flath, et al., 1988 | Waggott and Davies, 1984 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane 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.
Purushothaman and Ravi, 2013
Purushothaman, D.N.; Ravi, S.,
GC-MS analusis of essential oil obtained from Heracleum candolleanum (Wight et Arn),
J. Pharmacy Res., 2013, 6, 1, 155-157, https://doi.org/10.1016/j.jopr.2012.11.032
. [all data]
Yasuda and Higuchi, 2012
Yasuda, T.; Higuchi, H.,
Sex pheromones of Stenotus rubrovittatus and Trigonotylus caelestialium, two mirid bugs causing pecky rice and their application to insect monitoring in Japan,
Psyshe, 2012, 2012, 1-8, https://doi.org/Article ID 435640
. [all data]
Pino, Marquez, et al., 2010
Pino, J.A.; Marquez, E.; Quijano, C.E.; Castro, D.,
Volatile compounds in noni (Morinda citrifolia L.) at two ripening stages,
Ciencia e Technologia de Alimentos, 2010, 30, 1, 183-187, https://doi.org/10.1590/S0101-20612010000100028
. [all data]
Courtois, Paine, et al., 2009
Courtois, E.A.; Paine, C.E.; Blandinieres, P.-A.; Stien, D.; Bessiere, J.-M.; Houel, E.; Baraloto, C.; Chave, J.,
Diversity of the volatile organic compounds emitted by 55 species of tropical trees: a survey in French Guiana,
J. Chem. Ecol., 2009, 35, 11, 1349-1362, https://doi.org/10.1007/s10886-009-9718-1
. [all data]
Ortiz, Echeverra, et al., 2009
Ortiz, A.; Echeverra, G.; Graell, J.; Lara, I.,
Calcium dips enhance volatile emission of cold-stored Fuji Kiki-8 apples,
J. Agric. Food Chem., 2009, 57, 11, 4931-4938, https://doi.org/10.1021/jf9003576
. [all data]
Janzanntti, Franco, et al., 2007
Janzanntti, N.S.; Franco, M.R.B.; Lancas, F.M.,
Identificacao de compostos volateis de macas (Malus domestica) cultivar fuji, por chromatoghrafia gasosa-espectrometria de massas, 2007, retrieved from http://www.bibvirt.futuro.nsp.br/content/download/7005/56300/file/cta20u26.pdf. [all data]
Karlshøj, Nielsen, et al., 2007
Karlshøj, K.; Nielsen, P.V.; Larsen, T.O.,
Prediction of Penicillium expansum Spoilage and Patulin Concentration in Apples Used for Apple Juice Production by Electronic Nose Analysis,
J. Agric. Food Chem., 2007, 55, 11, 4289-4298, https://doi.org/10.1021/jf070134x
. [all data]
Hamm, Bleton, et al., 2005
Hamm, S.; Bleton, J.; Connan, J.; Tchapla, A.,
A chemical investigation by headspace SPME and GC-MS of volatile and semi-volatile terpenes in various olibanum samples,
Phytochemistry, 2005, 66, 12, 1499-1514, https://doi.org/10.1016/j.phytochem.2005.04.025
. [all data]
Crook, Boylston, et al., 2004
Crook, L.R.; Boylston, T.D.; Glatz, B.A.,
Effect of gas environment and sorbate addition on flavor characteristics of irradiated apple cider during storage,
J. Agric. Food Chem., 2004, 52, 23, 6997-7004, https://doi.org/10.1021/jf049454w
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Alves and Franco, 2003
Alves, G.L.; Franco, M.R.B.,
Headspace gas chromatography-mass spectrometry of volatile compounds in murici (Byrsonima crassifolia L. Rich),
J. Chromatogr. A, 2003, 985, 1-2, 297-301, https://doi.org/10.1016/S0021-9673(02)01398-5
. [all data]
Jordán, Goodner, et al., 2002
Jordán, M.J.; Goodner, K.L.; Shaw, P.E.,
Characterization of the aromatic profile in aqueous essence and fruit juice of yellow passion fruit (Passiflora edulis Sims F. Flavicarpa degner) by GC-MS and GC/O,
J. Agric. Food Chem., 2002, 50, 6, 1523-1528, https://doi.org/10.1021/jf011077p
. [all data]
Jordán, Margaría, et al., 2002
Jordán, M.J.; Margaría, C.A.; Shaw, P.E.; Goodner, K.L.,
Aroma active components in aqueous kiwi fruit essence and kiwi fruit puree by GC-MS and multidimensional GC/GC-O,
J. Agric. Food Chem., 2002, 50, 19, 5386-5390, https://doi.org/10.1021/jf020297f
. [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]
Waggott and Davies, 1984
Waggott, A.; Davies, I.W.,
Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]
Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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