(9Z)-(1-14C)octadec-9-enoic acid

• ChemBase ID: 131400
• Molecular Formular: C18H34O2
• Molecular Mass: 284.45390199
• Monoisotopic Mass: 284.25912232
• SMILES: CCCCCCCC/C=C\CCCCCCC[14C](=O)O
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCC[14C](=O)O
• InChI: InChI=1S/C18H34O2/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)/b10-9-/i18+2
• InChIKey: ZQPPMHVWECSIRJ-JVBZJRCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z)-(1-^1^4C)octadec-9-enoic acid
• IUPAC Traditional name: (9Z)-(1-^1^4C)octadec-9-enoic acid
• Synonyms: Oleic acid-carboxy-14C

Database IDs

• CAS Number: 3343-81-5
• MDL Number: MFCD00189938
• PubChem SID: 162225678
• PubChem CID: 6441289

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

Physical Property

• Apperance: ethanol solution
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2910
• German water hazard class: 3
• Hazard Class: 7
• Risk Statements: 11-23/24/25
• Safety Statements: 16-26-36/37/39-45
• RID/ADR: UN 2910 7
• Storage Temperature: -20°C

Product Information

• Extent of Labeling: 40-60 mCi per mmol