11-phenylundecanoic acid

• ChemBase ID: 63776
• Molecular Formular: C17H26O2
• Molecular Mass: 262.38714
• Monoisotopic Mass: 262.19328007
• SMILES: C(CCC(=O)O)CCCCCCCc1ccccc1
• Canonical SMILES: OC(=O)CCCCCCCCCCc1ccccc1
• InChI: InChI=1S/C17H26O2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h7,9-10,13-14H,1-6,8,11-12,15H2,(H,18,19)
• InChIKey: AUQIXRHHSITZFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-phenylundecanoic acid
• IUPAC Traditional name: 11-phenylundecanoic acid
• Synonyms: 11-phenylundecanoic acid; Benzeneundecanoic acid

Database IDs

• CAS Number: 3343-24-6
• MDL Number: MFCD00051315
• PubChem SID: 162029515
• PubChem CID: 76863

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9563065
• LogD (pH = 7.4): 3.1971714
• Log P: 5.612112
• Molar Refractivity: 78.7746 cm^3
• Polarizability: 31.030203 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%
• Classification: Genuine Natural Compounds