Basic information
- CAS
13299-97-3- Standard SMILES
CC(O)(CC(=O)c1ccccc1)C(=O)O- InChIKey
KLQDKKWLFNZONJ-UHFFFAOYSA-N- Molecular formula
- C11H12O4
- Average molar mass
- 208.21 g/mol
- Monoisotopic mass
- 208.07355886
Names & identifiers
- Preferred name
- 3-Benzoyl-2-methyllactic acid
- IUPAC
- 2-hydroxy-2-methyl-4-oxo-4-phenylbutanoic acid
- English name
- 3-benzoyl-2-methyllactic acid
- Molecular formula
- C11H12O4
- Molecular weight
- 208.21
Names & synonyms
3-Benzoyl-2-methyllactic acid13299-97-32-hydroxy-2-methyl-4-oxo-4-phenylbutanoic acidBenzenebutanoic acid, alpha-hydroxy-alpha-methyl-gamma-oxo-EINECS 236-320-4DTXSID40927888KLQDKKWLFNZONJ-UHFFFAOYSA-NAKOS016037663NS00051488α-Hydroxy-α-methyl-γ-oxobenzenebutyric acid2-Hydroxy-2-methyl-4-oxo-4-phenyl-butyric acidBenzenebutanoic acid, α-hydroxy-α-methyl-γ-oxo-
Database identifiers
- CAS
13299-97-3- PubChem CID
- 114491
- DTXSID
DTXSID40927888- EC Number
- 236-320-4
- Nikkaji
- J213.818B
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 255
Physicochemical properties
- Melting point
- 130 °C · 130 °C
- Boiling point
- 431.5 · 431.5±35.0 °C(Predicted)
- Density
- 1.28 · 1.280±0.06 g/cm3(Predicted)
- pka
- 3.63 · 3.63±0.28(Predicted)
Chemistry & industry
Suppliers1 total
PRINCETON[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…