p-Methoxybenzoic acid butylester
Basic information
- CAS
6946-35-6- Standard SMILES
CCCCOC(=O)c1ccc(OC)cc1- InChIKey
DXKMHDQQRQRYCI-UHFFFAOYSA-N- Molecular formula
- C12H16O3
- Average molar mass
- 208.25 g/mol
- Monoisotopic mass
- 208.10994437
Names & identifiers
- Preferred name
- p-Methoxybenzoic acid butylester
- IUPAC
- butyl 4-methoxybenzoate
- English name
- butyl 4-methoxybenzoate
- Molecular formula
- C12H16O3
- Molecular weight
- 208.25
Names & synonyms
Benzoic acid, 4-methoxy-, butyl ester6946-35-6Y15B4AXR8Pp-Methoxybenzoic acid butylesterNSC-57308DTXSID90219624RefChem:1094200DTXCID40142115Butyl 4-methoxybenzoate4-methoxy-benzoic acid butyl estern-Butyl anisatebutyl p-anisate
Show more names
Butyl anisateButyl 4-chlorocinnaMate
NSC57308NSC 57308Benzoic acid,4-methoxy-, butyl esterAI3-06073Butyl 4-methoxybenzoate #UNII-Y15B4AXR8PBUTYL P-METHOXYBENZOATESCHEMBL516998
Database identifiers
- CAS
6946-35-6- PubChem CID
- 96168
- DTXSID
DTXSID90219624- ChEMBL
CHEMBL3818741- UNII
- Y15B4AXR8P
- Nikkaji
- J460.990E
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 183
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Boiling point
- 307.45 °C · 307.45°C (rough estimate)
- Density
- 1.054 · 1.0540
- refractive index
- 1.5141 · 1.5141 (estimate)
- LogP
- 3.937 · 3.937 (est)
- FDA UNII
- 15 B4AXR8P · Y15B4AXR8P
- Comptox DTXSID
- 90219624 · DTXSID90219624
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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