Butanoic acid, 2-methyl-, hexyl ester
- Formula: C11H22O2
- Molecular weight: 186.2912
- IUPAC Standard InChI: InChI=1S/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3
- IUPAC Standard InChIKey: YUECNVSODFDKOQ-UHFFFAOYSA-N
- CAS Registry Number: 10032-15-2
- 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. - Isotopologues:
- Other names: Butyric acid, 2-methyl-, hexyl ester; Hexyl 2-methylbutyrate; 2-Methylbutanoic acid, n-hexyl ester; n-Hexyl 2-methyl butyrate; n-Hexyl 2-methylbutanoate; Hexyl 2-methylbutanoate
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Options:
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 | BPX-5 | DB-5 | DB-5 | DB-1 | LM-5 |
| Column length (m) | 30. | 30. | 30. | 30. | 30. |
| Carrier gas | Helium | Helium | Helium | He | Helium |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
| Program | 70 0C (1 min) 3 0C/min -> 142 0C 5 0C/min -> 225 0C (10 min) | not specified | not specified | 45C => 3C/min => 175C => 15C/min => 300C (10min) | 50 0C (10 min) 2 oC/min -> 75 0C 3 0C/min -> 150 0C 5 0C/min -> 200 0C |
| I | 1239. | 1239. | 1243. | 1222. | 1243. |
| Reference | Ortiz, Echeverra, et al., 2009 | Porto, Decorti, et al., 2009 | Porto, Decorti, et al., 2009 | Ferreira, Meireles de Sousa, et al., 2007 | Janzanntti, Franco, et al., 2007 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | LM-5 | LM-5 | VB-5 | CP-Sil | CP-Sil |
| Column length (m) | 30. | 30. | 60. | 30. | 30. |
| Carrier gas | Helium | Helium | He | Helium | Helium |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 1. | 0.25 | 0.25 | ||
| Program | not specified | not specified | 35C(1min) => 4C/min => 175C => 10C/min => 260C | 50 0C (3 min) 3 0C/min -> 100 0C 2.7 0C/min -> 140 0C 2.4 0C/min -> 180 0C 6 0C/min -> 250 0C | 50 0C (3 min) 3 0C/min -> 100 0C 2.7 0C/min -> 140 0C 2.4 0C/min -> 180 0C 6 0C/min -> 250 0C |
| I | 1224. | 1240. | 1233. | 1221. | 1221. |
| Reference | Janzanntti, Franco, et al., 2007 | Janzanntti, Franco, et al., 2007 | Karlshøj, Nielsen, et al., 2007 | Proffit, 2007 | Proffit, 2007 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|
| Active phase | SPB-5 | CP Sil 8 CB | SE-30 | HP-5 |
| Column length (m) | 30. | 50. | 30. | |
| Carrier gas | He | He | ||
| Substrate | ||||
| Column diameter (mm) | 0.25 | 0.32 | 0.25 | |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | |
| Program | 30C(3min) => 5C/min => 80C => 4C/min => 95C => 5C/min => 115C => 10C/min => 200C | 60C(2min) => 5C/min => 160C(1min) => 10C/min => 250C (5min) | not specified | not specified |
| I | 1234. | 1234. | 1224. | 1234. |
| Reference | Crook, Boylston, et al., 2004 | Judpentienë and Mockutë, 2004 | Vinogradov, 2004 | Jordán, Goodner, et al., 2002 |
| 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.
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]
Porto, Decorti, et al., 2009
Porto, C.Da.; Decorti, D.; Kikic, I.,
Flavour compounds of Lavandula angustifolia L. to use in food manufacturing: comparison of three different extraction methods,
Food Chem., 2009, 112, 4, 1072-1078, https://doi.org/10.1016/j.foodchem.2008.07.015
. [all data]
Ferreira, Meireles de Sousa, et al., 2007
Ferreira, N.J.; Meireles de Sousa, I.G.; Luís, T.C.; Currais, A.J.M.; Figueiredo, C.; Cost, M.M.; Lima, A.S.B.; Santos, P.A.G.; Barroso, J.G.; Pedro, L.G.; Scheffer, J.J.C.,
Pittosporum undulatum Vent. grown in Portugal: secretory structures, seasonal variation and enantiomeric composition of its essential oil,
Flavour Fragr. J., 2007, 22, 1, 1-9, https://doi.org/10.1002/ffj.1748
. [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]
Proffit, 2007
Proffit, M.,
Mediation chimique et structuration des communautes d'hymenopteres parasites du mutualisme figuier / pollinisateur (These pour obtenir le grade de Docteur de l'Universite Montpellier II) (Dissertation), 2007. [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]
Judpentienë and Mockutë, 2004
Judpentienë, A.; Mockutë, D.,
Chemical composition of essential oils of Artemisia absinthium L. (wormwood) growing wild in Vilnius,
Chemija, 2004, 15, 4, 64-68. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [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]
Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.