(2,2-2H2)dodecanoic acid

• ChemBase ID: 138701
• Molecular Formular: C12H24O2
• Molecular Mass: 200.31776
• Monoisotopic Mass: 200.17763001
• SMILES: C(CCCCCCCCCC)C(=O)O
• Canonical SMILES: CCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)
• InChIKey: POULHZVOKOAJMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-^2H₂)dodecanoic acid
• IUPAC Traditional name: (2,2-^2H₂)dodecanoic acid
• Synonyms: Dodecanoic acid-2,2-d2; Lauric-2,2-d2 acid; 十二烷酸-2,2-d2; 月桂酸-2,2-d2

Database IDs

• CAS Number: 64118-39-4
• MDL Number: MFCD00053326
• PubChem SID: 162232952; 24872459
• PubChem CID: 12227348

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8225026
• LogD (pH = 7.4): 2.0633676
• Log P: 4.478308
• Molar Refractivity: 58.6796 cm^3
• Polarizability: 23.339931 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46 °C(lit.)
• Boiling Point: 225 °C/100 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Mass Shift: M+2

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 202.31 by atom % calculation
• Linear Formula: CH3(CH2)9CD2CO2H

DETAILS

Sigma Aldrich - 489166

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.