octadec-9-enoic acid amine

• ChemBase ID: 109168
• Molecular Formular: C18H37NO2
• Molecular Mass: 299.49188
• Monoisotopic Mass: 299.28242943
• SMILES: N.CCCCCCCC/C=C/CCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)O.N
• InChI: InChI=1S/C18H34O2.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);1H3
• InChIKey: WFXRJNDIBXZNJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadec-9-enoic acid amine
• IUPAC Traditional name: 9 octadecenoic acid amine
• Synonyms: AMMONIUM OLEATE

Database IDs

• CAS Number: 544-60-5
• EC Number: 208-873-1
• PubChem SID: 162096139
• PubChem CID: 14299671

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: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: RG3700000