(1,2-13C2)octadecanoic acid

• ChemBase ID: 134743
• Molecular Formular: C18H36O2
• Molecular Mass: 286.46254968
• Monoisotopic Mass: 286.27824007
• SMILES: CCCCCCCCCCCCCCCC[13CH2][13C](=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCC[13CH2][13C](=O)O
• InChI: InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/i17+1,18+1
• InChIKey: QIQXTHQIDYTFRH-VJNPICPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-^1^3C₂)octadecanoic acid
• IUPAC Traditional name: (1,2-^1^3C₂)octadecanoic acid
• Synonyms: Octadecanoic acid-1,2-13C2; Stearic acid-1,2-13C2; 十八烷酸-1,2-13C2; 硬脂酸-1,2-13C2

Database IDs

• CAS Number: 287100-86-1
• MDL Number: MFCD00084030
• PubChem SID: 24881348; 162229019
• PubChem CID: 16217427

CALCULATED PROPERTIES

• Polarizability: 34.402832 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false
• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.4899144
• LogD (pH = 7.4): 4.7307796
• Log P: 7.14572
• Molar Refractivity: 86.2856 cm^3

PROPERTIES

Physical Property

• Melting Point: 68-70 °C(lit.)
• Boiling Point: 361 °C(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 286.48 (atom % calculation)
• Linear Formula: CH3(CH2)14CH213CH213CO2H

DETAILS

Sigma Aldrich - 591602

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.