(2H13)heptanoic acid

• ChemBase ID: 135341
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: CCCCCCC(=O)O
• Canonical SMILES: CCCCCCC(=O)O
• InChI: InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
• InChIKey: MNWFXJYAOYHMED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₁₃)heptanoic acid
• IUPAC Traditional name: (^2H₁₃)heptanoic acid
• Synonyms: Heptanoic-d13 acid; 庚酸-d13

Database IDs

• MDL Number: MFCD01074017
• PubChem SID: 162229615
• PubChem CID: 54082146

CALCULATED PROPERTIES

• Acid pKa: 5.147893
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7439224
• LogD (pH = 7.4): 0.023280375
• Log P: 2.2554648
• Molar Refractivity: 35.6746 cm^3
• Polarizability: 14.140562 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+13

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 143.01 by atom % calculation
• Linear Formula: CD3(CD2)5CO2H

DETAILS

Sigma Aldrich - 617040

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.