Basic information
- CAS
40824-36-0- Standard SMILES
CC(=O)C1C(C)=CCC2C1C2(C)C- InChIKey
XCBVDXSSPNIVAO-UHFFFAOYSA-N- Molecular formula
- C12H18O
- Average molar mass
- 178.27 g/mol
- Monoisotopic mass
- 178.13576519
Names & identifiers
- Preferred name
- 1-(3,7,7-Trimethylbicyclo(4.1.0)hept-3-en-2-yl)ethan-1-one
- IUPAC
- 1-(3,7,7-trimethyl-2-bicyclo[4.1.0]hept-3-enyl)ethanone
- English name
- 1-(3,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-yl)ethan-1-one
- Molecular formula
- C12H18O
- Molecular weight
- 178.27
Names & synonyms
40824-36-0EINECS 255-095-31-(3,7,7-Trimethylbicyclo(4.1.0)hept-3-en-2-yl)ethan-1-one1-(3,7,7-TRIMETHYLBICYCLO[4.1.0]HEPT-3-EN-2-YL)ETHAN-1-ONE3-Carene, 2-acetyl-SCHEMBL9838196DTXSID80961246NS000568341-(3,7,7-Trimethylbicyclo[4.1.0]hept-3-en-2-yl)ethanone #1-(3,7,7-Trimethylbicyclo[4.1.0]hept-3-en-2-yl)ethanoneEthanone, 1-(3,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-yl)-
Database identifiers
- CAS
40824-36-0- PubChem CID
- 538481
- DTXSID
DTXSID80961246- EC Number
- 255-095-3
- Nikkaji
- J294.765J
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 285
Physicochemical properties
- Boiling point
- 236.2 · 236.2±19.0 °C(Predicted)
- Density
- 0.957 · 0.957±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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