Acetic acid, heptyl ester
- Formula: C9H18O2
- Molecular weight: 158.2380
- IUPAC Standard InChI: InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3
- IUPAC Standard InChIKey: ZCZSIDMEHXZRLG-UHFFFAOYSA-N
- CAS Registry Number: 112-06-1
- 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-Heptyl acetate; Heptyl acetate; 1-Heptyl acetate; Heptanyl acetate; Acetic acid n-heptyl ester; n-Heptyl ethanoate; Acetate C-7; Heptanol acetate
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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 | BPX-5 | BPX-5 | SPB-5 |
| Column length (m) | 30. | 30. | 30. | ||
| Carrier gas | Helium | Helium | He | ||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | ||
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
| Program | not specified | not specified | 35 0C (5 min) 3 0C/min -> 210 0C 40 0C/min -> 240 0C (10 min) | not specified | 30C(3min) => 5C/min => 80C => 4C/min => 95C => 5C/min => 115C => 10C/min => 200C |
| I | 1114. | 1115. | 1118. | 1114. | 1113. |
| Reference | Robinson, Adams, et al., 2012 | Robinson, Adams, et al., 2012 | se Souza, Cardeal, et al., 2009 | se Souza, Cardeal, et al., 2009 | Crook, Boylston, et al., 2004 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary |
|---|---|---|---|
| Active phase | SE-30 | HP-5 | OV-101 |
| Column length (m) | 30. | 50. | |
| Carrier gas | N2 | ||
| Substrate | |||
| Column diameter (mm) | 0.25 | 0.25 | |
| Phase thickness (μm) | 0.25 | ||
| Program | not specified | 40C (6min) => 2.5C/min => 150C => 90C/min => 250C | not specified |
| I | 1095. | 1091. | 1094. |
| Reference | Vinogradov, 2004 | Jordán, Shaw, et al., 2001 | Yang, 2001 |
| 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]
se Souza, Cardeal, et al., 2009
se Souza, P.P.; Cardeal, Z.DeL.; Augusti, R.; Morrison, P.; Marriott, P.J.,
Determination of volatile compounds in Brazilian distilled cachaca by using comprehensive two-dimensional gas chromatography and effects of production pathways,
J. Chromatogr. A., 2009, 1216, 14, 2881-2890, https://doi.org/10.1016/j.chroma.2008.10.061
. [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]
Jordán, Shaw, et al., 2001
Jordán, M.J.; Shaw, P.E.; Goodner, K.L.,
Volatile components in aqueous essence and fresh fruit of Cucumis melo cv. Athena (muskmelon) by GC-MS and GC-O,
J. Agric. Food Chem., 2001, 49, 12, 5929-5933, https://doi.org/10.1021/jf010954o
. [all data]
Yang, 2001
Yang, R.,
Analysis of the volatile components in peel oil of Yuzu by gas chromatography/mass spectrometry,
Chin. J. Anal. Chem., 2001, 29, 3, 313-316. [all data]
Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
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