Basic information
- Standard SMILES
CC[C@H](C)COC(=O)c1ccc(O)cc1- InChIKey
YCVMFKRVGOAHAA-VIFPVBQESA-N- Molecular formula
- C12H16O3
- Average molar mass
- 208.25 g/mol
- Monoisotopic mass
- 208.10994437
Names & identifiers
- Preferred name
- Benzoic acid, 4-hydroxy-, (2S)-2-methylbutyl ester
- IUPAC
- [(2S)-2-methylbutyl] 4-hydroxybenzoate
Names & synonyms
85394-10-1Benzoic acid, 4-hydroxy-, (2S)-2-methylbutyl ester(2S)-2-Methylbutyl 4-hydroxybenzoate[(2S)-2-methylbutyl] 4-hydroxybenzoateSCHEMBL6937249DTXSID90543097YCVMFKRVGOAHAA-VIFPVBQESA-N(S)-2-methylbutyl 4 hydroxybenzoate(S)-2-methylbutyl 4-hydroxybenzoate4-[(S)-2-methyl butoxycarbonyl]phenol
Database identifiers
- CAS
85394-10-1- PubChem CID
- 13530950
- DTXSID
DTXSID90543097- Nikkaji
- J1.013.373D
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 195
Related reactions
7 records
Linked notes
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