Basic information
- CAS
4705-09-3- Standard SMILES
CC1=CC(=O)CC(C)(C)C1=C(C)C- InChIKey
MTLGZOPMHYWXRN-UHFFFAOYSA-N- Molecular formula
- C12H18O
- Average molar mass
- 178.27 g/mol
- Monoisotopic mass
- 178.13576519
Names & identifiers
- Preferred name
- 4-Isopropylidene-3,5,5-trimethylcyclohex-2-en-1-one
- IUPAC
- 3,5,5-trimethyl-4-propan-2-ylidenecyclohex-2-en-1-one
- English name
- 3,5,5-Trimethyl-4-(1-methylethylidene)-2-cyclohexen-1-one
- Molecular formula
- C12H18O
- Molecular weight
- 178.27
Names & synonyms
4-Isopropylidene-3,5,5-trimethylcyclohex-2-en-1-one4705-09-33,5,5-TRIMETHYL-4-(PROPAN-2-YLIDENE)CYCLOHEX-2-EN-1-ONEIsoxylitone3,5,5-trimethyl-4-propan-2-ylidenecyclohex-2-en-1-onealpha-IsoxylitoneEINECS 225-188-3DTXSID70197012MTLGZOPMHYWXRN-UHFFFAOYSA-NM7EMW55289NS000450262-Cyclohexen-1-one, 4-isopropylidene-3,5,5-trimethyl-
Show more names
3,5,5-Trimethyl-4-(1-methylethylidene)-2-cyclohexen-1-one
2-Cyclohexen-1-one, 3,5,5-trimethyl-4-(1-methylethylidene)-
Database identifiers
- CAS
4705-09-3- PubChem CID
- 78433
- DTXSID
DTXSID70197012- UNII
- M7EMW55289
- EC Number
- 225-188-3
- Nikkaji
- J297.901B
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 299
Physicochemical properties
- Boiling point
- 129 · 129-130 °C(Press: 11 Torr)
- Density
- 0.9538 g/cm3 · 0.9538 g/cm3(Temp: 15 °C)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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