Basic information
- CAS
29644-98-2- Standard SMILES
CCC(C(=O)O)c1ccc(O)cc1- InChIKey
GEQWCUVIQMRCAZ-UHFFFAOYSA-N- Molecular formula
- C10H12O3
- Average molar mass
- 180.2 g/mol
- Monoisotopic mass
- 180.07864424
Names & identifiers
- Preferred name
- alpha-Ethyl-4-hydroxybenzeneacetic acid
- IUPAC
- 2-(4-hydroxyphenyl)butanoic acid
- English name
- 2-(p-Hydroxyphenyl)butyric acid
- Molecular formula
- C10H12O3
- Molecular weight
- 180.2
Names & synonyms
29644-98-2RefChem:1076501alpha-Ethyl-4-hydroxybenzeneacetic acid2-(4-hydroxyphenyl)butanoic acid2-(p-Hydroxyphenyl)butyric acidBRN 3130128BUTYRIC ACID, 2-(p-HYDROXYPHENYL)-p-hydroxyphenylbutyric acid4-hydroxyphenylbutyric acidSCHEMBL819392CHEMBL1160007DTXSID60952112
Show more names
Benzeneacetic acid, α-ethyl-4-hydroxy-
GEQWCUVIQMRCAZ-UHFFFAOYSA-NZB0705EN300-1869145
Database identifiers
- CAS
29644-98-2- PubChem CID
- 34656
- DTXSID
DTXSID60952112- ChEMBL
CHEMBL1160007- Nikkaji
- J77.596G
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 171
Physicochemical properties
- Melting point
- 129.5 · 129.5-130.5 °C
- Boiling point
- 338.7 · 338.7±17.0 °C(Predicted)
- Density
- 1.208 · 1.208±0.06 g/cm3(Predicted)
- pka
- 4.55 · 4.55±0.10(Predicted)
Chemistry & industry
Suppliers3 total
常州协丰医药研发有限公司519-85601385 · [email protected]
上海超岚化工科技中心（原宁波市超明生物科技有限公司）13301662590 · [email protected]
常州优瑞医药科技有限公司18168818882 · [email protected]
Related reactions
4 records
Compound notes
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