3-Hydroxy-3-(4-methoxyphenyl)-2,2-dimethylpropanoate
Basic information
- CAS
64284-35-1- Standard SMILES
COc1ccc([C@H](O)C(C)(C)C(=O)[O-])cc1- InChIKey
OELOAKIFBLVQNF-JTQLQIEISA-M- Molecular formula
- C12H15O4-
- Average molar mass
- 223.24 g/mol
- Monoisotopic mass
- 223.09703396
Names & identifiers
- Preferred name
- 3-Hydroxy-3-(4-methoxyphenyl)-2,2-dimethylpropanoate
- IUPAC
- (3S)-3-hydroxy-3-(4-methoxyphenyl)-2,2-dimethylpropanoate
- English name
- 2,2-Dimethyl-3-hydroxy-3-(p-methoxyphenyl)propionic acid
- Molecular formula
- C12H16O4
- Molecular weight
- 224.25
Names & synonyms
DTXSID609828333-Hydroxy-3-(4-methoxyphenyl)-2,2-dimethylpropanoate(3S)-3-hydroxy-3-(4-methoxyphenyl)-2,2-dimethylpropanoate3-Hydroxy-3-(4-methoxyphenyl)-2,2-dimethyl-propanoateβ-Hydroxy-4-methoxy-α,α-dimethylbenzenepropanoic acid2,2-Dimethyl-3-hydroxy-3-(p-methoxyphenyl)propionic acidBenzenepropanoic acid, β-hydroxy-4-methoxy-α,α-dimethyl-(3S)-3-HYDROXY-3-(4-METHOXYPHENYL)-2,2-DIMETHYL-PROPANOATE2,2-Dimethyl-3-hydroxy-3-(p-methoxyphenyl)propionic acid,98%
Database identifiers
- CAS
64284-35-1- PubChem CID
- 7010072
- DTXSID
DTXSID60982833
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- -1
- Complexity
- 236
Physicochemical properties
- Melting point
- 115 · 115-117 °C
- Boiling point
- 325.65 °C · 325.65°C (rough estimate)
- Density
- 1.1697 · 1.1697 (rough estimate)
- refractive index
- 1.513 · 1.5130 (estimate)
- Safety Statements
- 24 · 24/25
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- safety_code
- 24/25
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Compound notes
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