2-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-

Formula: C₁₃H₂₂O
Molecular weight: 194.3132
IUPAC Standard InChI: InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,12H,5,7-9H2,1-4H3
IUPAC Standard InChIKey: JHJCHCSUEGPIGE-UHFFFAOYSA-N
CAS Registry Number: 31499-72-6
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: 4-(2,2,6-Trimethyl-5-cyclohexen-1-yl)-2-butanone; 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-butanone; Dihydro-α-ionone; 2',2''-Dihydro-α-ionone; α-Dihydroionone; α-7,8-Dihydroionone; 7,8-Dihydro-.alpha.-ionone; 49749-39-5; 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)butan-2-one
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Other data available:
- Mass spectrum (electron ionization)
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Gas Chromatography

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Column type	Active phase	I	Reference	Comment
Capillary	VF-5MS	1437.	Todua, 2011	30. m/0.25 mm/0.25 μm, He; T_start: 60. C; T_end: 270. C

Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1854.	Sumitani, Suekane, et al., 1994	He, 40. C @ 5. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; T_end: 200. C

Column type	Active phase	I	Reference	Comment
Capillary	DB-5	1406.	Miyazawa and Tamura, 2007	30. m/0.25 mm/0.25 μm, He, 2. K/min; T_start: 60. C; T_end: 240. C

Column type	Active phase	I	Reference	Comment
Capillary	Polydimethyl siloxane with 5 % Ph groups	1406.	Robinson, Adams, et al., 2012	Program: not specified
Capillary	Polydimethyl siloxane with 5 % Ph groups	1425.	Robinson, Adams, et al., 2012	Program: not specified

Column type	Active phase	I	Reference	Comment
Capillary	TC-Wax	1811.	Miyazawa and Tamura, 2007	60. m/0.25 mm/0.25 μm, He, 2. K/min; T_start: 60. C; T_end: 240. C

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Todua, 2011
Todua, N.G., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2011. [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]

Miyazawa and Tamura, 2007
Miyazawa, M.; Tamura, N., Components of the essential oil from sprouts of Polygonum hydropiper L. ('Benitade'), Flavour Fragr. J., 2007, 22, 3, 188-190, https://doi.org/10.1002/ffj.1779 . [all data]

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]

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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