3,3,5-Trimethylcyclohexyl butyrate
Basic information
- CAS
94200-12-1- Standard SMILES
CCCC(=O)OC1CC(C)CC(C)(C)C1- InChIKey
UIFRJGOCMUXTRV-UHFFFAOYSA-N- Molecular formula
- C13H24O2
- Average molar mass
- 212.33 g/mol
- Monoisotopic mass
- 212.17763
Names & identifiers
- Preferred name
- 3,3,5-Trimethylcyclohexyl butyrate
- IUPAC
- (3,3,5-trimethylcyclohexyl) butanoate
- English name
- 3,3,5-trimethylcyclohexyl butyrate
- Molecular formula
- C13H24O2
- Molecular weight
- 212.32846
Names & synonyms
3,3,5-Trimethylcyclohexyl butyrate94200-12-1EINECS 303-489-13,3,5-TRIMETHYLCYCLOHEXYL BUTANOATESCHEMBL272722DTXSID30916185UIFRJGOCMUXTRV-UHFFFAOYSA-NNS00065732herbal cyclohexane butyrateButyric acid 3,3,5-trimethylcyclohexyl esterButanoic acid 3,3,5-trimethylcyclohexyl ester
Database identifiers
- CAS
94200-12-1- PubChem CID
- 3023950
- DTXSID
DTXSID30916185- EC Number
- 303-489-1
- Nikkaji
- J260.934G
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
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Compound notes
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