Basic information
- CAS
6333-01-3- Standard SMILES
Cc1ccc(C(O)C(=O)C(C)(C)C)cc1- InChIKey
VXHKCXUJZGXERD-UHFFFAOYSA-N- Molecular formula
- C13H18O2
- Average molar mass
- 206.28 g/mol
- Monoisotopic mass
- 206.13067981
Names & identifiers
- Preferred name
- 1-Hydroxy-3,3-dimethyl-1-(4-methylphenyl)butan-2-one
- IUPAC
- 1-hydroxy-3,3-dimethyl-1-(4-methylphenyl)butan-2-one
Names & synonyms
6333-01-31-hydroxy-3,3-dimethyl-1-(4-methylphenyl)butan-2-oneNSC38786DTXSID80284745NSC-38786
Database identifiers
- CAS
6333-01-3- PubChem CID
- 236359
- DTXSID
DTXSID80284745
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 219
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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