Basic information
- CAS
79-76-5- Standard SMILES
C=C1CCCC(C)(C)C1C=CC(C)=O- InChIKey
SFEOKXHPFMOVRM-UHFFFAOYSA-N- Molecular formula
- C13H20O
- Average molar mass
- 192.3 g/mol
- Monoisotopic mass
- 192.15141526
Overview
See also: gamma-IONONE (annotation moved to).
Names & identifiers
- Preferred name
- 4-(2,2-Dimethyl-6-methylenecyclohexyl)but-3-EN-2-one
- IUPAC
- 4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one
- English name
- 4-(2,2-dimethyl-6-methylenecyclohexyl)-3-buten-2-one
- Molecular formula
- C13H20O
- Molecular weight
- 192.2973
Names & synonyms
SCHEMBL756921DTXSID5052543SFEOKXHPFMOVRM-UHFFFAOYSA-N4-(2,2-Dimethyl-6-methylidenecyclohexyl)but-3-en-2-one4-(2,2-DIMETHYL-6-METHYLENECYCLOHEXYL)BUT-3-EN-2-ONE4-(2,2-Dimethyl-6-methylenecyclohexyl)-3-buten-2-one; 3-Buten-2-one, 4-(2,2-dimethyl-6-methylenecyclohexyl)-; 4-(2,2-Dimethyl-6-methylenecyclohexyl)-3-buten-2-one; ?-Iononegamma-Iononeγ -violet ketoneVitamin A Impurity 225(13),7-Megastigmadien-9-oneVitamin A Impurity 22 (Mixture of Z and E Isomers)4-(2,2-dimethyl-6-methylenecyclohexyl)-3-buten-2-one
Show more names
4-(2,2-dimethyl-6-methylene-cyclohexyl)but-3-en-2-one3-Buten-2-one, 4-(2,2-dimethyl-6-methylenecyclohexyl)-
Database identifiers
- CAS
79-76-5- PubChem CID
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 271
Physicochemical properties
- FEMA
- 3175 · 3175 | GAMMA-IONONE
- FLAVIS Number
- 7.091 · 07.091 | gamma-Ionone
- Odor
- woody floral
- Odor Type
- woody
- JECFA Number
- 390 · 390
- InChI
- InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3
- InChIKey
- SFEOKXHPFMOVRM-UHFFFAOYSA-N
- SMILES
- CC(=O)C=CC1C(=C)CCCC1(C)C
- LogP
- 3.85 · 3.85
- Substances Added to Food (formerly EAFUS)
- GAMMA-IONONE
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 1 LVV75YWS · A1LVV75YWS
- EPA Substance Registry System
- 3 · 3-Buten-2-one, 4-(2,2-dimethyl-6-methylenecyclohexyl)- (79-76-5)
- Symbol(GHS)
- 9 · GHS09
- Hazard statements
- 411 · H411
- TSCA
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
- Symbol(GHS)
- GHS09
- Hazard statements
- H411
Chemistry & industry
Applications
DescriptionSynthesis: By condensation of cyclogeranic aldehyde with acetone, followed by separation from the (3-ionone-rich reaction mixture.
Uses4-(2,2-Dimethyl-6-methylenecyclohexyl)-3-buten-2-one is an aroma compound found as an analyte in food products such as raspberry juice, Sophora japonica oil and in Osmanthus flowers. 4-(2,2-Dimethyl-6-methylenecyclohexyl)-3-buten-2-one is also used as a flavouring substance.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers12 total
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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