4-[4-(hydroxymethyl)phenyl]-2-methyl-4-oxobutanoic acid

• ChemBase ID: 298250
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: CC(CC(=O)c1ccc(cc1)CO)C(=O)O
• Canonical SMILES: OCc1ccc(cc1)C(=O)CC(C(=O)O)C
• InChI: InChI=1S/C12H14O4/c1-8(12(15)16)6-11(14)10-4-2-9(7-13)3-5-10/h2-5,8,13H,6-7H2,1H3,(H,15,16)
• InChIKey: MDGDNCNHFFXGGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(hydroxymethyl)phenyl]-2-methyl-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(hydroxymethyl)phenyl]-2-methyl-4-oxobutanoic acid
• Synonyms: 4-(4-Methoxyphenyl)-2-methyl-4-oxobutyric acid; 4-(4-甲氧基苯基)-2-甲基-4-氧代丁酸

Database IDs

• CAS Number: 5717-16-8
• MDL Number: MFCD01221307
• PubChem SID: 180683781
• PubChem CID: 73995428

CALCULATED PROPERTIES

• Acid pKa: 3.9678817
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.40894887
• LogD (pH = 7.4): -2.045809
• Log P: 1.1313926
• Molar Refractivity: 58.7445 cm^3
• Polarizability: 22.584696 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%