3-Mercapto-3-methylbutyl formate (ester)
- Formula: C6H12O2S
- Molecular weight: 148.223
- IUPAC Standard InChI: InChI=1S/C6H12O2S/c1-6(2,9)3-4-8-5-7/h5,9H,3-4H2,1-2H3
- IUPAC Standard InChIKey: VTAPYUYITKYXJB-UHFFFAOYSA-N
- CAS Registry Number: 50746-10-6
- 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: 3-Mercapto-3-methylbutyl formate; Formic acid 3-mercapto-3-methyl-butyl ester
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Mass spectrum (electron ionization)
Go To: Top, Gas Chromatography, 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
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 | W.Holscher ET AL.J.Agr.Food Chem.,40,655(1992) |
| NIST MS number | 292873 |
Gas Chromatography
Go To: Top, Mass spectrum (electron ionization), 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
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 1020. | Sanz, Czerny, et al., 2002 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 6. K/min, 230. C @ 5. min |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 1027. | Bücking and Steinhart, 2002 | 30. m/0.53 mm/1.5 μm; Program: -5C(1min) => 4C/min => 50C => 6C/min => 120C => 8C/min => 250C(2min) |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1497. | Akiyama, Murakami, et al., 2003 | 60. m/0.32 mm/0.25 μm, He, 6. K/min, 230. C @ 20. min; Tstart: 40. C |
| Capillary | DB-Wax | 1521. | Kumazawa and Masuda, 2003 | 60. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 40. C; Tend: 210. C |
| Capillary | DB-Wax | 1523. | Kumazawa and Masuda, 2003 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 40. C; Tend: 210. C |
| Capillary | DB-FFAP | 1507. | Sanz, Czerny, et al., 2002 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 6. K/min, 230. C @ 5. min |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | FFAP | 1517. | Blank, Sen, et al., 1992 | Program: not specified |
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.
Sanz, Czerny, et al., 2002
Sanz, C.; Czerny, M.; Cid, C.; Schieberle, P.,
Comparison of potent odorants in a filtered coffee brew and in an instant coffee beverage by aroma extract dilution analysis (AEDA),
Eur. Food Res. Technol., 2002, 214, 4, 299-302, https://doi.org/10.1007/s00217-001-0459-9
. [all data]
Bücking and Steinhart, 2002
Bücking, M.; Steinhart, H.,
Headspace GC and sensory analysis characterization of the influence of different milk additives on the flavor release of coffee beverages,
J. Agric. Food Chem., 2002, 50, 6, 1529-1534, https://doi.org/10.1021/jf011117p
. [all data]
Akiyama, Murakami, et al., 2003
Akiyama, M.; Murakami, K.; Ohtani, N.; Iwatsuki, K.; Sotoyama, K.; Wada, A.; Tokuno, K.; Iwabuchi, H.; Tanaka, K.,
Analysis of volatile compounds released during the grinding of roasted coffee beans using solid-phase microextraction,
J. Agric. Food Chem., 2003, 51, 7, 1961-1969, https://doi.org/10.1021/jf020724p
. [all data]
Kumazawa and Masuda, 2003
Kumazawa, K.; Masuda, H.,
Investigation of the change in the flavor of a coffee drink during heat processing,
J. Agric. Food Chem., 2003, 51, 9, 2674-2678, https://doi.org/10.1021/jf021025f
. [all data]
Blank, Sen, et al., 1992
Blank, I.; Sen, A.; Grosch, W.,
Potent odorants of the roasted powder and brew of Arabica coffee,
Z. Lebensm. Unters Forsch., 1992, 195, 3, 239-245, https://doi.org/10.1007/BF01202802
. [all data]
Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
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