Basic information
- CAS
85045-54-1- Standard SMILES
CC(C)(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1- InChIKey
ZNPAJPOVURPJFD-UHFFFAOYSA-N- Molecular formula
- C17H18O3
- Average molar mass
- 270.32 g/mol
- Monoisotopic mass
- 270.12559443
Names & identifiers
- Preferred name
- Butanoic acid,2-(4-biphenylyl)-3-hydroxy-3-methy
- IUPAC
- 3-hydroxy-3-methyl-2-(4-phenylphenyl)butanoic acid
- English name
- alpha-(1-Hydroxy-1-methylethyl)-biphenylacetic acid, (-)-
- Molecular formula
- C17H18O3
- Molecular weight
- 270.32
Names & synonyms
DTXSID50874930BUTANOIC ACID,2-(4-BIPHENYLYL)-3-HYDROXY-3-METHY93371-55-2RefChem:1080349DTXCID401013054(1,1'-Biphenyl)-4-acetic acid, alpha-(1-hydroxy-1-methylethyl)-, (+)-(+)-2-(4-Biphenylyl)-3-hydroxy-3-methyl-butansaeure [German]85045-54-1(+)-alpha-(1-Hydroxy-1-methylethyl)-(1,1'-biphenyl)-4-acetic acid(+)-2-(4-Biphenylyl)-3-hydroxy-3-methyl-butansaeure(-)-2-(4-Biphenylyl)-3-hydroxy-3-methyl-butansaeure [German](-)-alpha-(1-Hydroxy-1-methylethyl)-(1,1'-biphenyl)-4-acetic acid
Show more names
alpha-(1-Hydroxy-1-methylethyl)-biphenylacetic acid, (-)-[1,1'-Biphenyl]-4-acetic acid, α-(1-hydroxy-1-methylethyl)-, (-)-
(1,1'-Biphenyl)-4-acetic acid, alpha-(1-hydroxy-1-methylethyl)-, (-)-AKOS005145242(-)-2-(4-Biphenylyl)-3-hydroxy-3-methyl-butansaeure2-([1,1'-Biphenyl]-4-yl)-3-hydroxy-3-methylbutanoic acid85045-55-2
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 323
Experimental & physicochemical properties
LogP3.68
Physicochemical properties
- Boiling point
- 447.957 · 447.957±40.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.175 · 1.175±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.173 · 4.173±0.10(predicted)
- EWG's Food Scores
- 1 · 1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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