Hexanoic acid, 2-methylpropyl ester
- Formula: C10H20O2
- Molecular weight: 172.2646
- IUPAC Standard InChI: InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3
- IUPAC Standard InChIKey: UXUPPWPIGVTVQI-UHFFFAOYSA-N
- CAS Registry Number: 105-79-3
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
View 3d structure (requires JavaScript / HTML 5) - Other names: Hexanoic acid, isobutyl ester; Isobutyl caproate; Isobutyl hexanoate; 2-Methylpropyl hexanoate; n-Caproic acid isobutyl ester; iso-Butyl n-hexanoate
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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 | Polydimethyl siloxane with 5 % Ph groups | Polydimethyl siloxane with 5 % Ph groups | HP-5 MS | BPX-5 | SE-30 |
| Column length (m) | 30. | 30. | |||
| Carrier gas | Helium | Helium | |||
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.25 | |||
| Phase thickness (μm) | 0.25 | 0.25 | |||
| Program | not specified | not specified | not specified | 70 0C (1 min) 3 0C/min -> 142 0C 5 0C/min -> 225 0C (10 min) | not specified |
| I | 1144. | 1152. | 1156. | 1153. | 1119. |
| Reference | Robinson, Adams, et al., 2012 | Robinson, Adams, et al., 2012 | Pino, Marquez, et al., 2010 | Ortiz, Echeverra, et al., 2009 | Liu, Liang, et al., 2007 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary |
|---|---|---|---|
| Active phase | SE-30 | HP-5 | HP-5 |
| Column length (m) | 30. | 30. | |
| Carrier gas | |||
| Substrate | |||
| Column diameter (mm) | 0.25 | 0.25 | |
| Phase thickness (μm) | 0.25 | 0.25 | |
| Program | not specified | not specified | not specified |
| I | 1140. | 1143. | 1148. |
| Reference | Vinogradov, 2004 | Jordán, Goodner, et al., 2002 | Jordán, Goodner, et al., 2002 |
| Comment | 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.
Robinson, Adams, et al., 2012
Robinson, A.L.; Adams, D.O.; Boss, P.K.; Heymann, H.; Solomon, P.S.; Trengove, R.D.,
Influence of geographic origine on the sensory characteristics and wine composition of Vitus viniferas cv. Cabernet Sauvignon wines from Australia (Supplemental data),
Am. J. Enol. Vitic., 2012, 64, 4, 467-476, https://doi.org/10.5344/ajev.2012.12023
. [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]
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]
Liu, Liang, et al., 2007
Liu, F.; Liang, Y.; Cao, C.; Zhou, N.,
QSPR study of GC retention indices for saturated esters on seven stationary phases based on novel topological indices,
Talanta, 2007, 72, 4, 1307-1315, https://doi.org/10.1016/j.talanta.2007.01.038
. [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
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