4-oxo-4-[(1,2,3,4,5,6-13C6)phenyl]butanoic acid

• ChemBase ID: 161305
• Molecular Formular: C10H10O3
• Molecular Mass: 184.14052903
• Monoisotopic Mass: 184.08312321
• SMILES: [13cH]1[13cH][13cH][13cH][13c]([13cH]1)C(=O)CCC(=O)O
• Canonical SMILES: O=C([13c]1[13cH][13cH][13cH][13cH][13cH]1)CCC(=O)O
• InChI: InChI=1S/C10H10O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)/i1+1,2+1,3+1,4+1,5+1,8+1
• InChIKey: KMQLIDDEQAJAGJ-DEHIIRIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[(1,2,3,4,5,6-^1^3C₆)phenyl]butanoic acid
• IUPAC Traditional name: 4-oxo-4-[(1,2,3,4,5,6-^1^3C₆)phenyl]butanoic acid
• Synonyms: 4-Oxo-4-phenyl-13C6-butanoic Acid; 4-Oxo-4-phenyl-13C6-butyric Acid; 4-Phenyl-13C6-4-oxobutanoic Acid; 3-benzoyl-13C6-propanoic Acid; β-Benzoyl-13C6-propionic Αcid; γ-Oxobenzene-13C6-butanoic Acid; 3-Benzoylpropanoic Acid-13C6

Database IDs

• PubChem SID: 162255440
• PubChem CID: 71313714

CALCULATED PROPERTIES

• Acid pKa: 4.1085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.049877256
• LogD (pH = 7.4): -1.7378205
• Log P: 1.355756
• Molar Refractivity: 47.3541 cm^3
• Polarizability: 18.27144 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: Off-White Solid