(2H10)heptanedioic acid

• ChemBase ID: 134953
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: C(C(=O)O)CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCC(=O)O
• InChI: InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
• InChIKey: WLJVNTCWHIRURA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₁₀)heptanedioic acid
• IUPAC Traditional name: (^2H₁₀)heptanedioic acid
• Synonyms: Heptanedioic-d10 acid; Pimelic-d10 acid; 蒲桃酸-d10; 庚二酸-d10

Database IDs

• MDL Number: MFCD00068290
• PubChem SID: 162229228
• PubChem CID: 71309003

CALCULATED PROPERTIES

• Acid pKa: 4.0450444
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2892425
• LogD (pH = 7.4): -4.7686777
• Log P: 0.93522304
• Molar Refractivity: 37.34 cm^3
• Polarizability: 14.779827 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-105 °C
• Boiling Point: 212 °C/10 mmHg
• Mass Shift: M+10

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 170.03 by atom % calculation
• Linear Formula: HO2C(CD2)5CO2H

DETAILS

Sigma Aldrich - 615501

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.