8-oxo-8-phenyloctanoic acid

• ChemBase ID: 108254
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: OC(=O)CCCCCCC(=O)c1ccccc1
• Canonical SMILES: OC(=O)CCCCCCC(=O)c1ccccc1
• InChI: InChI=1S/C14H18O3/c15-13(12-8-4-3-5-9-12)10-6-1-2-7-11-14(16)17/h3-5,8-9H,1-2,6-7,10-11H2,(H,16,17)
• InChIKey: UMCSRRHQLAVYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxo-8-phenyloctanoic acid
• IUPAC Traditional name: 8-oxo-8-phenyloctanoic acid
• Synonyms: 8-Oxo-8-phenyloctanoic acid; 7-Benzoylheptanoic acid; 7-BENZOYL HEPTANOIC ACID; 7-苯甲酰庚酸

Database IDs

• CAS Number: 66147-75-9; 24314-23-6
• MDL Number: MFCD00039609
• Beilstein Number: 2649061
• PubChem SID: 162094158
• PubChem CID: 298878

CALCULATED PROPERTIES

• Acid pKa: 4.225698
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8396353
• LogD (pH = 7.4): 0.11822323
• Log P: 3.1340308
• Molar Refractivity: 65.7581 cm^3
• Polarizability: 25.622166 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82°C

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: 98+%

DETAILS

MP Biomedicals - 05206695

MP Biomedicals Rare Chemical collection