3-Mercaptohexyl hexanoate
- Formula: C12H24O2S
- Molecular weight: 232.383
- IUPAC Standard InChI: InChI=1S/C12H24O2S/c1-3-5-6-8-12(13)14-10-9-11(15)7-4-2/h11,15H,3-10H2,1-2H3
- IUPAC Standard InChIKey: KVXKOWZLYWBURN-UHFFFAOYSA-N
- CAS Registry Number: 136954-22-8
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Hexanoic acid, 3-mercaptohexyl ester; 3-sulfanylhexyl hexanoate
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Mass spectrum (electron ionization)
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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
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | K.-H.Engel ET AL.J.Agric.Food.Chem.,39,2249(1991) |
| NIST MS number | 293192 |
Gas Chromatography
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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
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 2046. | Werkhoff, Güntert, et al., 1998 | 60. m/0.32 mm/0.25 μm, H2, 3. K/min; Tstart: 60. C; Tend: 220. C |
| Capillary | DB-Wax | 2025. | Engel and Tressl, 1991 | He, 2. K/min; Column length: 60. m; Column diameter: 0.32 mm; Tstart: 70. C; Tend: 230. C |
References
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Werkhoff, Güntert, et al., 1998
Werkhoff, P.; Güntert, M.; Krammer, G.; Sommer, H.; Kaulen, J.,
Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits,
J. Agric. Food Chem., 1998, 46, 3, 1076-1093, https://doi.org/10.1021/jf970655s
. [all data]
Engel and Tressl, 1991
Engel, K.-H.; Tressl, R.,
Identification of new sulfur-containing volatiles in yellow passion fruits (Passiflora edulis f. flavicarpa),
J. Agric. Food Chem., 1991, 39, 12, 2249-2252, https://doi.org/10.1021/jf00012a030
. [all data]
Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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