| Identification | Back Directory | [Name]
Tabanone | [CAS]
13215-88-8 | [Synonyms]
TABANON
tabanone
Einecs 236-187-2
megastigmatrienone
Tabanone
Discontinued
4-(But-2-en-1-ylidene)
4,6,8-Megastigmatrien-3-one
Megastigmatrienone (Tabanone)
(E,E/E,Z)-tobacco cyclohexenone
3,5,5-trimethyl-4-butenylidene-2-cyclohexen-1-one
4-(2-Butenyliden)-3,5,5-trimethylcyclohex-2-en-1-on
4-but-2-enylidene-3,5,5-trimethylcyclohex-2-en-1-one
4-(2-Butenylidene)-3,5,5-trimethylcyclohex-2-en-1-one
4-(But-2-en-1-ylidene)-3,5,5-triMethylcyclohex-2-enone
2-Cyclohexen-1-one, 4-(2-butenylidene)-3,5,5-trimethyl-
2-Cyclohexen-1-one, 4-(2-buten-1-ylidene)-3,5,5-trimethyl- | [EINECS(EC#)]
236-187-2 | [Molecular Formula]
C13H18O | [MDL Number]
MFCD09751414 | [MOL File]
13215-88-8.mol | [Molecular Weight]
190.28 |
| Chemical Properties | Back Directory | [Boiling point ]
289°C | [density ]
0.968 | [vapor pressure ]
11Pa at 25℃ | [FEMA ]
4663 | 4-(2-BUTENYLIDENE)-3,5,5-TRIMETHYLCYCLOHEX-2-EN-1-ONE | [Fp ]
124.8°C | [storage temp. ]
2-8°C | [solubility ]
DMSO: Soluble: =10 mg/ml
Ethanol: Soluble: =10 mg/ml
Methanol: Slightly Soluble: 0.1-1 mg/ml | [Odor]
at 100.00 %. sweet acorn nut skin tobacco spicy | [Odor Type]
tobacco | [Water Solubility ]
361mg/L at 20℃ | [JECFA Number]
2057 | [Cosmetics Ingredients Functions]
PERFUMING | [InChI]
InChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3 | [InChIKey]
CBQXHTWJSZXYSK-UHFFFAOYSA-N | [SMILES]
C1(=O)CC(C)(C)C(=CC=CC)C(C)=C1 | [LogP]
3.11 at 22.7℃ |
| Hazard Information | Back Directory | [Chemical Properties]
Tabanone is a slightly yellow to
yellow liquid with a warm, dry, sweet, and tobacco-like odor.Thesubstance is predominantly
used in tobacco flavors, but also to create powdery tobacco nuances
in fragrances.
The material may be produced by dehydration of 3-oxo-??-ionol. | [Uses]
Tabanone is found in oils of Trifolium pratense L. and is a potential natural antioxidant. | [Flammability and Explosibility]
Notclassified | [Trade name]
Tabanon (Symrise) | [Synthesis]
1) Using α-isophorone as raw material, β-isophorone was obtained by acetylacetonate iron(III) isomerization, and then reacted with trimethylchlorosilane in DMF in the presence of sodium iodide catalyzed and acid-binding agent triethylamine, to obtain | [References]
[1] FUJIMORI T, KASUGA R, KANEKO H, et al. Neutral Volatile Components of Burley Tobacco[C]//16 1. 1978: 0. DOI: 10.2478/cttr-2013-0950
[2] DAVIDE SLAGHENAUFI . Quantitative solid phase microextraction – Gas chromatography mass spectrometry analysis of five megastigmatrienone isomers in aged wine[J]. Analytica Chimica Acta, 2014, 813: Pages 63-69. DOI: 10.1016/j.aca.2014.01.019 |
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