12-phenyldodecanoic acid

• ChemBase ID: 63777
• Molecular Formular: C18H28O2
• Molecular Mass: 276.41372
• Monoisotopic Mass: 276.20893014
• SMILES: C(CCC(=O)O)CCCCCCCCc1ccccc1
• Canonical SMILES: OC(=O)CCCCCCCCCCCc1ccccc1
• InChI: InChI=1S/C18H28O2/c19-18(20)16-12-7-5-3-1-2-4-6-9-13-17-14-10-8-11-15-17/h8,10-11,14-15H,1-7,9,12-13,16H2,(H,19,20)
• InChIKey: IXEHFJJSVBVZHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-phenyldodecanoic acid
• IUPAC Traditional name: 12-phenyldodecanoic acid
• Synonyms: 12-Phenyldodecanoic acid 95%; Benzenedodecanoic acid

Database IDs

• CAS Number: 14507-27-8
• MDL Number: MFCD00582460
• PubChem SID: 162029516
• PubChem CID: 151922

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.400875
• LogD (pH = 7.4): 3.64174
• Log P: 6.0566807
• Molar Refractivity: 83.3756 cm^3
• Polarizability: 32.875233 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

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