Butyl vanillate
Basic information
- CAS
5348-74-3- Standard SMILES
CCCCOC(=O)c1ccc(O)c(OC)c1- InChIKey
TUOSEEPBHUCCAO-UHFFFAOYSA-N- Molecular formula
- C12H16O4
- Average molar mass
- 224.25 g/mol
- Monoisotopic mass
- 224.10485899
Names & identifiers
- Preferred name
- Butyl vanillate
- IUPAC
- butyl 4-hydroxy-3-methoxybenzoate
- English name
- butyl vanillate
- Molecular formula
- C12H16O4
- Molecular weight
- 224.25304
Names & synonyms
Butyl vanillate5348-74-3butyl 4-hydroxy-3-methoxybenzoate6X7PR66YRRNSC-1331Vanillic acid, n-butyl esterEINECS 226-307-13-Methoxy-4-hydroxybenzoic acid butyl ester4-Hydroxy-3-methoxybenzoic acid butyl esterUNII-6X7PR66YRRBenzoic acid,4-hydroxy-3-methoxy-, butyl esterBenzoic acid, 4-hydroxy-3-methoxy-, butyl ester
Show more names
SCHEMBL8889247CHEMBL3819596DTXSID30201664NSC1331TUOSEEPBHUCCAO-UHFFFAOYSA-NNSC 1331DS-010462NS00032770
Database identifiers
- CAS
5348-74-3- PubChem CID
- 79298
- DTXSID
DTXSID30201664- ChEMBL
CHEMBL3819596- UNII
- 6X7PR66YRR
- EC Number
- 226-307-1
- Nikkaji
- J169.167H
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 217
Physicochemical properties
- LogP
- 3.76 · 3.760 (est)
- FDA UNII
- 6 X7PR66YRR · 6X7PR66YRR
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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