(2H43)docosanoic acid

• ChemBase ID: 134789
• Molecular Formular: C22H44O2
• Molecular Mass: 340.58356
• Monoisotopic Mass: 340.33413065
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)
• InChIKey: UKMSUNONTOPOIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄₃)docosanoic acid
• IUPAC Traditional name: (^2H₄₃)docosanoic acid
• Synonyms: Docosanoic-d43 acid; Behenic-d43 acid; 二十二烷酸-d43; 山萮酸-d43

Database IDs

• CAS Number: 29823-26-5
• MDL Number: MFCD00190435
• PubChem SID: 162229065; 24881103
• PubChem CID: 16217356

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 8.268189
• LogD (pH = 7.4): 6.509054
• Log P: 8.923995
• Molar Refractivity: 104.6896 cm^3
• Polarizability: 41.78347 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 80-82 °C
• Boiling Point: 306 °C
• Mass Shift: M+43

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 382.99 by atom % calculation
• Linear Formula: CD3(CD2)20CO2H

DETAILS

Sigma Aldrich - 586064

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.