Butanoic acid, 2-(4-chlorophenoxy)-3-methyl-, 3,3,5-trimethylcyclohexyl ester
Basic information
- CAS
58327-21-2- Standard SMILES
CC1CC(OC(=O)C(Oc2ccc(Cl)cc2)C(C)C)CC(C)(C)C1- InChIKey
XAPVTZHHVLCGPK-UHFFFAOYSA-N- Molecular formula
- C20H29ClO3
- Average molar mass
- 352.9 g/mol
- Monoisotopic mass
- 352.1805225
Names & identifiers
- Preferred name
- Butanoic acid, 2-(4-chlorophenoxy)-3-methyl-, 3,3,5-trimethylcyclohexyl ester
- IUPAC
- (3,3,5-trimethylcyclohexyl) 2-(4-chlorophenoxy)-3-methylbutanoate
Names & synonyms
58327-21-2Butanoic acid, 2-(4-chlorophenoxy)-3-methyl-, 3,3,5-trimethylcyclohexyl esterRefChem:1080316BRN 22947742-(4-Chlorophenoxy)-3-methylbutanoic acid 3,3,5-trimethylcyclohexyl esterDTXSID909738903,3,5-Trimethylcyclohexyl 2-(4-chlorophenoxy)-3-methylbutanoate
Database identifiers
- CAS
58327-21-2- PubChem CID
- 3045125
- DTXSID
DTXSID90973890
Properties
Computed structural properties
- XLogP
- 6.9
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 413
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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