(9Z)-octadec-9-enoic acid; propane-1,2-diol

• ChemBase ID: 294809
• Molecular Formular: C21H42O4
• Molecular Mass: 358.55578
• Monoisotopic Mass: 358.30830982
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O.CC(O)CO
• Canonical SMILES: OCC(O)C.CCCCCCCC/C=C\CCCCCCCC(=O)O
• InChI: InChI=1S/C18H34O2.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(5)2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-5H,2H2,1H3/b10-9-
• InChIKey: FWNZKPKGBYWNJO-KVVVOXFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z)-octadec-9-enoic acid; propane-1,2-diol
• IUPAC Traditional name: 1,2-propanediol; oleic acid
• Synonyms: Oleic acid compound with propane-1,2-diol (1:1)

Database IDs

• CAS Number: 1330-80-9
• MDL Number: MFCDN/AN/AN/A46647
• PubChem SID: 180680340
• PubChem CID: 6441020

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.155865
• LogD (pH = 7.4): 4.4022083
• Log P: 6.783798
• Molar Refractivity: 87.4022 cm^3
• Polarizability: 34.16541 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%