[(1S,5S)-3,3,5-trimethylcyclohexyl] butanoate
Basic information
- CAS
828912-41-0- Standard SMILES
CCCC(=O)O[C@H]1C[C@@H](C)CC(C)(C)C1- InChIKey
UIFRJGOCMUXTRV-MNOVXSKESA-N- Molecular formula
- C13H24O2
- Average molar mass
- 212.33 g/mol
Names & identifiers
- Preferred name
- [(1S,5S)-3,3,5-trimethylcyclohexyl] butanoate
- IUPAC
- [(1S,5S)-3,3,5-trimethylcyclohexyl] butanoate
- English name
- Butanoic acid, (1R,5R)-3,3,5-trimethylcyclohexyl ester, rel- (9CI)
- Molecular formula
- C13H24O2
- Molecular weight
- 212.32846
Names & synonyms
SCHEMBL272720Butanoic acid, (1R,5R)-3,3,5-trimethylcyclohexyl ester, rel-Butanoic acid, (1R,5R)-3,3,5-trimethylcyclohexyl ester, rel- (9CI)
Database identifiers
- CAS
828912-41-0
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 221
Physicochemical properties
- Boiling point
- 244.8 · 244.8±8.0 °C(Predicted)
- Density
- 0.92 · 0.92±0.1 g/cm3(Predicted)
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Compound notes
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