butan-1-amine; octadec-9-enoic acid

• ChemBase ID: 109026
• Molecular Formular: C22H45NO2
• Molecular Mass: 355.5982
• Monoisotopic Mass: 355.34502969
• SMILES: CCCCN.CCCCCCCC/C=C/CCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)O.CCCCN
• InChI: InChI=1S/C18H34O2.C4H11N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-5H2,1H3
• InChIKey: VSRHJGWIUVFJCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butan-1-amine; octadec-9-enoic acid
• IUPAC Traditional name: 9 octadecenoic acid; butylamine
• Synonyms: n-BUTYLAMINE OLEATE

Database IDs

• CAS Number: 26094-13-3
• EC Number: 247-456-9
• PubChem SID: 162094650
• PubChem CID: 17866703

CALCULATED PROPERTIES

• Rotatable Bonds: 17
• Lipinski's Rule of Five: false
• 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

PROPERTIES

Safety Information

• RTECS: RK0377000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36
• Safety Statements: S:26