3-Methyl-3-phenylglutaric acid
Basic information
- CAS
4160-92-3- Standard SMILES
CC(CC(=O)O)(CC(=O)O)c1ccccc1- InChIKey
LEHVKCUBJITYCL-UHFFFAOYSA-N- Molecular formula
- C12H14O4
- Average molar mass
- 222.24 g/mol
- Monoisotopic mass
- 222.08920893
Names & identifiers
- Preferred name
- 3-Methyl-3-phenylglutaric acid
- IUPAC
- 3-methyl-3-phenylpentanedioic acid
- English name
- 3-methyl-3-phenylglutaric acid
- Molecular formula
- C12H14O4
- Molecular weight
- 222.24
Names & synonyms
3-methyl-3-phenylpentanedioic acid4160-92-33-Methyl-3-phenylglutaric acidNSC51135MFCD00020491NSC-51135Q4RC4BBG69Pentanedioic acid, 3-methyl-3-phenyl-3-methyl-3-phenylpentanedioicacidEINECS 223-999-7Glutaric acid, 3-methyl-3-phenyl-3-Methyl-3-phenyl-pentanedioic acid
Show more names
beta-Methyl-beta-phenylglutaricacid3-Methyl-3-Phenylglutaric Acid(WX610215)
UNII-Q4RC4BBG69NCIStruc1_000621NCIStruc2_000545CHEMBL76143SCHEMBL16040433-methyl-3-phenyl-glutaric acidDTXSID50194428LEHVKCUBJITYCL-UHFFFAOYSA-N
Database identifiers
- CAS
4160-92-3- PubChem CID
- 77814
- DTXSID
DTXSID50194428- ChEMBL
CHEMBL76143- UNII
- Q4RC4BBG69
- EC Number
- 223-999-7
- Nikkaji
- J224.961H
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 250
Physicochemical properties
- Melting point
- 132 · 132-133 °C
- Boiling point
- 368.7 · 368.7±22.0 °C(Predicted)
- Density
- 1.245 · 1.245±0.06 g/cm3(Predicted)
- pka
- 4.08 · 4.08±0.10(Predicted)
- FDA UNII
- 4 RC4BBG69 · Q4RC4BBG69
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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