9-phenylnonanoic acid

• ChemBase ID: 74348
• Molecular Formular: C15H22O2
• Molecular Mass: 234.33398
• Monoisotopic Mass: 234.16197994
• SMILES: OC(=O)CCCCCCCCc1ccccc1
• Canonical SMILES: OC(=O)CCCCCCCCc1ccccc1
• InChI: InChI=1S/C15H22O2/c16-15(17)13-9-4-2-1-3-6-10-14-11-7-5-8-12-14/h5,7-8,11-12H,1-4,6,9-10,13H2,(H,16,17)
• InChIKey: URWLWLXGACJYCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-phenylnonanoic acid
• IUPAC Traditional name: 9-phenylnonanoic acid
• Synonyms: 9-PHENYL NONANOIC ACID; 9-Phenyl nonansyre; 9-Phenylnonanoic acid 98%

Database IDs

• CAS Number: 16269-06-0
• MDL Number: MFCD00037803
• PubChem SID: 162039267
• PubChem CID: 3292215

CALCULATED PROPERTIES

• Acid pKa: 5.011677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.112881
• LogD (pH = 7.4): 2.3631763
• Log P: 4.722975
• Molar Refractivity: 69.5726 cm^3
• Polarizability: 27.340897 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38°C
• Boiling Point: 161°C

Safety Information

• Storage Warning: Irritant

DETAILS

MP Biomedicals - 05225803

MP Biomedicals Rare Chemical collection