4,6-dioxo-6-phenylhexanoic acid

• ChemBase ID: 44829
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: C(=O)(CC(=O)CCC(=O)O)c1ccccc1
• Canonical SMILES: O=C(CC(=O)c1ccccc1)CCC(=O)O
• InChI: InChI=1S/C12H12O4/c13-10(6-7-12(15)16)8-11(14)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)
• InChIKey: RYHMWKGXNUBZPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dioxo-6-phenylhexanoic acid
• IUPAC Traditional name: 4,6-dioxo-6-phenylhexanoic acid
• Synonyms: 4,6-Dioxo-6-phenylhexanoic acid

Database IDs

• CAS Number: 114150-57-1
• MDL Number: MFCD12025948
• PubChem SID: 162049592
• PubChem CID: 14497461

CALCULATED PROPERTIES

• Acid pKa: 3.9615443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.031151863
• LogD (pH = 7.4): -1.6049179
• Log P: 1.57761
• Molar Refractivity: 57.2493 cm^3
• Polarizability: 22.049805 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%