Basic information
- Standard SMILES
CC(O)CC(C)OC(=O)c1ccccc1- InChIKey
VFXOTLKPJVOIAI-UHFFFAOYSA-N- Molecular formula
- C12H16O3
- Average molar mass
- 208.25 g/mol
- Monoisotopic mass
- 208.10994437
Names & identifiers
- Preferred name
- 2,4-Pentanediol monobenzoate
- IUPAC
- 4-hydroxypentan-2-yl benzoate
Names & synonyms
2,4-pentanediol monobenzoateSCHEMBL4577004VFXOTLKPJVOIAI-UHFFFAOYSA-N
Database identifiers
- PubChem CID
- 12265809
Properties
Computed structural properties
- XLogP
- 2.9
- 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
- 197
Related reactions
3 records
Compound notes
Loading…