(2,2-2H2)octadecanoic acid

• ChemBase ID: 146571
• Molecular Formular: C18H36O2
• Molecular Mass: 284.47724
• Monoisotopic Mass: 284.27153039
• SMILES: C(CCCCCCCCCCCCCCCC)C(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=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)
• InChIKey: QIQXTHQIDYTFRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-^2H₂)octadecanoic acid
• IUPAC Traditional name: (2,2-^2H₂)octadecanoic acid
• Synonyms: Octadecanoic acid-2,2-d2; Stearic acid-2,2-d2; 十八烷酸-2,2-d2; 硬脂酸-2,2-d2

Database IDs

• CAS Number: 19905-58-9
• MDL Number: MFCD00053340
• PubChem SID: 24872806; 162240765
• PubChem CID: 12346568

CALCULATED PROPERTIES

• 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
• Polarizability: 34.402832 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 68-70 °C(lit.)
• Boiling Point: 361 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 286.48 by atom % calculation
• Linear Formula: CH3(CH2)15CD2CO2H

DETAILS

Sigma Aldrich - 493155

Packaging
1 g in glass bottle
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.