Vanillin vanillate
Basic information
- CAS
100644-89-1- Standard SMILES
COc1cc(C(=O)Oc2ccc(C=O)cc2OC)ccc1O- InChIKey
NJJAAEQSAYYXBL-UHFFFAOYSA-N- Molecular formula
- C16H14O6
- Average molar mass
- 302.28 g/mol
- Monoisotopic mass
- 302.07903816
Names & identifiers
- Preferred name
- Vanillin vanillate
- IUPAC
- (4-formyl-2-methoxyphenyl) 4-hydroxy-3-methoxybenzoate
- English name
- Entacapone Impurity 1
- Molecular formula
- C16H14O6
- Molecular weight
- 302.28
Names & synonyms
vanillin vanillate4ECR7902HKBenzoic acid, 4-hydroxy-3-methoxy-, 4-formyl-2-methoxyphenyl ester4-Formyl-2-methoxyphenyl 4-hydroxy-3-methoxybenzoateUNII-4ECR7902HKDTXSID90568164RefChem:203433DTXCID00518938100644-89-1Vanillin-VanillatSCHEMBL2846169Q27259487
Show more names
Entacapone Impurity 1
Database identifiers
- CAS
100644-89-1- PubChem CID
- 15098591
- DTXSID
DTXSID90568164- UNII
- 4ECR7902HK
- Nikkaji
- J424.523G
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 82.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 385
Physicochemical properties
- Boiling point
- 547.5 · 547.5±50.0 °C(Predicted)
- Density
- 1.308 · 1.308±0.06 g/cm3(Predicted)
- pka
- 7.91 · 7.91±0.20(Predicted)
- FDA UNII
- 4 ECR7902HK · 4ECR7902HK
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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