Basic information
- CAS
55683-10-8- Standard SMILES
Cc1ccc(C(C)(C)CC(=O)O)cc1C- InChIKey
ANHPVVIHUBMCFU-UHFFFAOYSA-N- Molecular formula
- C13H18O2
- Average molar mass
- 206.28 g/mol
- Monoisotopic mass
- 206.13067981
Names & identifiers
- Preferred name
- 3-(3,4-Dimethylphenyl)-3-methylbutanoic acid
- IUPAC
- 3-(3,4-dimethylphenyl)-3-methylbutanoic acid
Names & synonyms
3-(3,4-Dimethylphenyl)-3-methylbutanoic acidSCHEMBL7835864ANHPVVIHUBMCFU-UHFFFAOYSA-NAKOS002392363EN300-18683323-(3,4-Dimethylphenyl)-3-methylbutanoic acid #Benzenepropanoic acid, .beta.,.beta.,3,4-tetramethyl-
Database identifiers
- CAS
55683-10-8- PubChem CID
- 589934
- EC Number
- 149-970-8
- Nikkaji
- J108.936F
Properties
Computed structural properties
- XLogP
- 3.3
- 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
- 233
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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