Hexanoic acid, 3-hexenyl ester, (Z)-
- Formula: C12H22O2
- Molecular weight: 198.3019
- IUPAC Standard InChI: InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5-
- IUPAC Standard InChIKey: RGACQXBDYBCJCY-ALCCZGGFSA-N
- CAS Registry Number: 31501-11-8
- 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:
- Stereoisomers:
- Other names: cis-3-Hexenyl hexanoate; cis-Hexanoic acid, 3-hexenyl ester; cis-3-Hexenyl caproate; cis-3-Hexenyl hexoate; n-Caproic acid cis-3-hexenyl ester; cis-3-Hexenyl n-hexanoate; (3Z)-3-Hexenyl hexanoate; 3-Hexen-1-ol hexanoate, cis; 3-Hexen-1-ol, hexanoate, (Z)-; 3-Hexenyl hexanoate, (Z)-; (Z)-3-Hexen-1-ol, hexanoate; (Z)-3-Hexenyl hexanoate; Hexanoic acid, (3Z)-3-hexen-1-yl ester; Hexanoic acid, (3Z)-3-hexenyl ester; (Z)-hex-3-enyl hexanoate
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Van Den Dool and Kratz RI, polar column, temperature ramp
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 | AT-Wax | AT-Wax | AT-Wax | DB-Wax | DB-Wax |
| Column length (m) | 60. | 60. | 60. | 30. | 60. |
| Carrier gas | He | He | He | He | |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
| Tstart (C) | 65. | 65. | 65. | 40. | 40. |
| Tend (C) | 250. | 250. | 250. | 230. | 200. |
| Heat rate (K/min) | 2. | 2. | 2. | 3. | 3. |
| Initial hold (min) | 10. | 10. | 10. | 4. | 5. |
| Final hold (min) | 60. | 60. | 60. | ||
| I | 1642. | 1645. | 1642. | 1643. | 1665. |
| Reference | Pino, Marbot, et al., 2002 | Pino and Marbot, 2001 | Pino, Marbot, et al., 2001 | Ruther, 2000 | Sumitani, Suekane, et al., 1994 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary |
|---|---|---|---|
| Active phase | DB-Wax | DB-Wax | Carbowax 20M |
| Column length (m) | 30. | 30. | |
| Carrier gas | He | He | He |
| Substrate | |||
| Column diameter (mm) | 0.25 | 0.25 | |
| Phase thickness (μm) | 0.25 | 0.25 | |
| Tstart (C) | 50. | 50. | 50. |
| Tend (C) | 250. | 250. | 160. |
| Heat rate (K/min) | 4. | 4. | 1. |
| Initial hold (min) | 3. | 3. | 10. |
| Final hold (min) | |||
| I | 1646. | 1648. | 1626. |
| Reference | Fröhlich, Duque, et al., 1989 | Fröhlich, Duque, et al., 1989 | Chen, Kuo, et al., 1982 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz RI, polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Pino, Marbot, et al., 2002
Pino, J.A.; Marbot, R.; Vázquez, C.,
Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit,
J. Agric. Food Chem., 2002, 50, 21, 6023-6026, https://doi.org/10.1021/jf011456i
. [all data]
Pino and Marbot, 2001
Pino, J.A.; Marbot, R.,
Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit,
J. Agric. Food Chem., 2001, 49, 12, 5880-5882, https://doi.org/10.1021/jf010270g
. [all data]
Pino, Marbot, et al., 2001
Pino, J.A.; Marbot, R.; Vázquez, C.,
Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit,
J. Agric. Food Chem., 2001, 49, 12, 5883-5887, https://doi.org/10.1021/jf010414r
. [all data]
Ruther, 2000
Ruther, J.,
Retention index database for identification of general green leaf volatiles in plants coupled capillary gas chromatography-mass spectrometry,
J. Chromatogr. A, 2000, 890, 2, 313-319, https://doi.org/10.1016/S0021-9673(00)00618-X
. [all data]
Sumitani, Suekane, et al., 1994
Sumitani, H.; Suekane, S.; Nakatani, A.; Tatsuka, K.,
Changes in composition of volatile compounds in high pressure treated peach,
J. Agric. Food Chem., 1994, 42, 3, 785-790, https://doi.org/10.1021/jf00039a037
. [all data]
Fröhlich, Duque, et al., 1989
Fröhlich, O.; Duque, C.; Schreier, P.,
Volatile constituents of curuba (Passiflora mollissima) fruit,
J. Agric. Food Chem., 1989, 37, 2, 421-425, https://doi.org/10.1021/jf00086a033
. [all data]
Chen, Kuo, et al., 1982
Chen, C.-C.; Kuo, M.-C.; Hwang, L.S.; Wu, J.S.-B.; Wu, C.-M.,
Headspace components of passion fruit juice,
J. Agric. Food Chem., 1982, 30, 6, 1211-1215, https://doi.org/10.1021/jf00114a052
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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