3-Butanone,1-(2,3,6-trimethylphenyl)-
- Formula: C13H18O
- Molecular weight: 190.2814
- IUPAC Standard InChI: InChI=1S/C13H18O/c1-9-5-6-10(2)13(12(9)4)8-7-11(3)14/h5-6H,7-8H2,1-4H3
- IUPAC Standard InChIKey: YTAQPZUVJBPHEJ-UHFFFAOYSA-N
- CAS Registry Number: 58720-40-4
- 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: 4-(2,3,6-Trimethylphenyl)-2-butanone; 4-(2,3,6-Trimethylphenyl)butan-2-one
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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 | ASES Database, Dalian Institute, P.R. China |
| NIST MS number | 146116 |
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
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | BP-1 | 1445. | Strauss, Dimitriadis, et al., 1986 | 140. C @ 10. min, 2. K/min; Column length: 25. m; Phase thickness: 0.5 μm; Tend: 280. C |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 2193. | Winterhalter, 1991 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min; Tend: 240. 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.
Strauss, Dimitriadis, et al., 1986
Strauss, C.R.; Dimitriadis, E.; Wilson, B.; Williams, P.J.,
Studies on the hydrolysis of two megastigma-3,6,9-triols rationalizing the origins of some volatile C13 norisoprenoids of vitis vinifera grapes,
J. Agric. Food Chem., 1986, 34, 1, 145-149, https://doi.org/10.1021/jf00067a039
. [all data]
Winterhalter, 1991
Winterhalter, P.,
1,1,6-Trimethyl-1,2-dihydronaphthalene (TDN) Formation in Wine. 1. Studies on the Hydrolysis of 2,6,10,10-Tetramethyl-l-oxaspiro[4.5]dec-6-ene-2,8-diol Rationalizing the Origin of TDN and Related C13 Norisoprenoids in Riesling Wine,
J. Agric. Food Chem., 1991, 39, 10, 1825-1829, https://doi.org/10.1021/jf00010a027
. [all data]
Notes
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- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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