(11,11,12,12,12-2H5)dodecanoic acid

• ChemBase ID: 136601
• Molecular Formular: C12H24O2
• Molecular Mass: 200.31776
• Monoisotopic Mass: 200.17763001
• SMILES: CCCCCCCCCCCC(=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: (11,11,12,12,12-^2H₅)dodecanoic acid
• IUPAC Traditional name: (11,11,12,12,12-^2H₅)dodecanoic acid
• Synonyms: Dodecanoic acid-11,11,12,12,12-d5; Lauric acid-11,11,12,12,12-d5

Database IDs

• MDL Number: MFCD12022196
• PubChem SID: 162230871
• PubChem CID: 71309940

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.)
• Mass Shift: M+5

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 205.25 by atom % calculation
• Linear Formula: CD3CD2(CH2)9COOH

DETAILS

Sigma Aldrich - 735965

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.