2-Cyclohexen-1-one, 4-(2-butenylidene)-3,5,5-trimethyl-, (?,E)-
Basic information
- CAS
5164-78-3- Standard SMILES
C/C=C/C=C1C(C)=CC(=O)CC1(C)C- InChIKey
CBQXHTWJSZXYSK-QYHKEWNESA-N- Molecular formula
- C13H18O
- Average molar mass
- 190.28 g/mol
- Monoisotopic mass
- 190.13576519
Overview
See also: Megastigmatrienone D (annotation moved to).
Names & identifiers
- Preferred name
- 2-Cyclohexen-1-one, 4-(2-butenylidene)-3,5,5-trimethyl-, (?,E)-
- IUPAC
- 4-[(E)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
- English name
- (E,E)-4-(2-butenylidene)-3,5,5-trimethylcyclohex-2-en-1-one
- Molecular formula
- C13H18O
- Molecular weight
- 190.28
Names & synonyms
2-Cyclohexen-1-one, 4-(2-butenylidene)-3,5,5-trimethyl-, (?,E)-70941-45-6RefChem:470864(E,E)-4-(2-Butenylidene)-3,5,5-trimethylcyclohex-2-en-1-one4-[(E)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-oneUNII-9XFN7T7VV5CBQXHTWJSZXYSK-QYHKEWNESA-NEinecs 225-943-7(E,E)-tobacco cyclohexenone(E)-4--3,5,5-trimethylcyclohex-2-enone(E)-4-((E)-But-2-en-1-ylidene)-3,5,5-triMethylcyclohex-2-enone(4E)-4-[(E)-2-Butenylidene]-3,5,5-trimethyl-2-cyclohexen-1-one
Show more names
2-Cyclohexen-1-one, 4-(2-butenylidene)-3,5,5-trimethyl-, (E,E)-2-Cyclohexen-1-one, 4-(2E)-2-buten-1-ylidene-3,5,5-trimethyl-, (4E)-
Database identifiers
- CAS
5164-78-3、70941-45-6
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 327
Physicochemical properties
- Boiling point
- 62 °C · 62 °C(Press: 0.095 Torr)
- Density
- 0.968 · 0.968±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- LogP
- 3.381 · 3.381 (est)
- FDA UNII
- 9 XFN7T7VV5 · 9XFN7T7VV5
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: 2-Cyclohexen-1-one, 4-(2-butenylidene)-3,5,5-trimethyl-, (?,E)-
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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