octadec-9-ynoic acid

• ChemBase ID: 301886
• Molecular Formular: C18H32O2
• Molecular Mass: 280.44548
• Monoisotopic Mass: 280.24023026
• SMILES: CCCCCCCCC#CCCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCCC#CCCCCCCCC(=O)O
• InChI: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20)
• InChIKey: RGTIBVZDHOMOKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadec-9-ynoic acid
• IUPAC Traditional name: stearolic acid
• Synonyms: Stearolic acid; 9-Octadecynoic acid; 十八-9-炔酸)

Database IDs

• CAS Number: 506-24-1
• EC Number: 208-030-8
• MDL Number: MFCD00014386
• Beilstein Number: 1786634

CALCULATED PROPERTIES

• Acid pKa: 4.763205
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.92123
• LogD (pH = 7.4): 4.144953
• Log P: 6.730427
• Molar Refractivity: 85.647 cm^3
• Polarizability: 33.30096 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 43-47°C
• Boiling Point: 189-190°C/2mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%