(20,20,20-2H3)icosanoic acid

• ChemBase ID: 135958
• Molecular Formular: C20H40O2
• Molecular Mass: 312.5304
• Monoisotopic Mass: 312.30283052
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)
• InChIKey: VKOBVWXKNCXXDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (20,20,20-^2H₃)icosanoic acid
• IUPAC Traditional name: arachidic acid(d3)
• Synonyms: Arachidinic acid-20,20,20-d3; Arachic acid-20,20,20-d3; Arachidic acid-20,20,20-d3; Eicosanoic acid-20,20,20-d3; 正构廿烷酸-20,20,20-d3; 正构廿酸-20,20,20-d3; 花生酸-20,20,20-d3; 二十酸-20,20,20-d3

Database IDs

• MDL Number: MFCD00143630
• PubChem SID: 162230229
• PubChem CID: 44256492

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.379052
• LogD (pH = 7.4): 5.619917
• Log P: 8.034858
• Molar Refractivity: 95.4876 cm^3
• Polarizability: 38.092808 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 74-76 °C
• Mass Shift: M+3

Safety Information

• German water hazard class: nwg

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 315.55 by atom % calculation
• Linear Formula: CD3(CH2)18COOH

DETAILS

Sigma Aldrich - 708062

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.