Basic information
- Standard SMILES
CCCC(O)c1ccc(C(=O)OC)cc1C- InChIKey
DZVTUTDKXXCFJT-UHFFFAOYSA-N- Molecular formula
- C13H18O3
- Average molar mass
- 222.28 g/mol
Names & identifiers
- Preferred name
- Methyl 4-(1-hydroxybutyl)-3-methylbenzoate
- IUPAC
- methyl 4-(1-hydroxybutyl)-3-methylbenzoate
Names & synonyms
1393125-72-8methyl 4-(1-hydroxybutyl)-3-methylbenzoateSCHEMBL11962625DZVTUTDKXXCFJT-UHFFFAOYSA-NDA-32630(+/-)-methyl 4-(1-hydroxybutyl)-3-methylbenzoate
Database identifiers
- PubChem CID
- 68178586
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 227
Related reactions
8 records
Compound notes
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