(18,18,18-2H3)octadecanoic acid

• ChemBase ID: 150065
• Molecular Formular: C18H36O2
• Molecular Mass: 284.47724
• Monoisotopic Mass: 284.27153039
• SMILES: CCCCCCCCCCCCCCCCCC(=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: (18,18,18-^2H₃)octadecanoic acid
• IUPAC Traditional name: stearic acid(d3)
• Synonyms: Octadecanoic-18,18,18-d3 acid; Stearic acid-18,18,18-d3; 十八烷酸-18,18,18-d3; 硬脂酸-18,18,18-d3

Database IDs

• CAS Number: 62163-39-7
• MDL Number: MFCD00145327
• PubChem SID: 162244227; 24872556
• PubChem CID: 16213464

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+3

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

• Purity: 99% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 287.47 by atom % calculation
• Linear Formula: CD3(CH2)16CO2H

DETAILS

Sigma Aldrich - 490393

Packaging
250 mg 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.