cis-(3R,4S)-3,4-dimethylcyclohexan-1-one
Basic information
- CAS
27922-05-0- Standard SMILES
C[C@@H]1CC(=O)CC[C@@H]1C- InChIKey
ZDCYWXYPRPCJOY-NKWVEPMBSA-N- Molecular formula
- C8H14O
- Average molar mass
- 126.2 g/mol
Names & identifiers
- Preferred name
- cis-(3R,4S)-3,4-dimethylcyclohexan-1-one
- IUPAC
- cis-(3R,4S)-3,4-dimethylcyclohexan-1-one
- English name
- cis-3,4-Dimethylcyclohexanone
- Molecular formula
- C8H14O
- Molecular weight
- 126.2
Names & synonyms
SCHEMBL12156442ZDCYWXYPRPCJOY-NKWVEPMBSA-Ncis-3,4-DimethylcyclohexanoneCyclohexanone, 3,4-dimethyl-, (3R,4S)-rel-
Database identifiers
- CAS
27922-05-0- Nikkaji
- J231.747H
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 118
Physicochemical properties
- Boiling point
- 186.999 · 186.999±0.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 0.883 · 0.883±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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