(1,2,3,4,5,6,7,8,9-13C9)nonanedioic acid

• ChemBase ID: 136319
• Molecular Formular: C9H16O4
• Molecular Mass: 197.15483354
• Monoisotopic Mass: 197.13505253
• SMILES: [13CH2]([13CH2][13CH2][13CH2][13C](=O)O)[13CH2][13CH2][13CH2][13C](=O)O
• Canonical SMILES: O[13C](=O)[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13C](=O)O
• InChI: InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1
• InChIKey: BDJRBEYXGGNYIS-RIQGLZQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5,6,7,8,9-^1^3C₉)nonanedioic acid
• IUPAC Traditional name: (1,2,3,4,5,6,7,8,9-^1^3C₉)nonanedioic acid
• Synonyms: Azelaic acid-13C9

Database IDs

• MDL Number: MFCD18632578
• PubChem SID: 162230589
• PubChem CID: 71309726

CALCULATED PROPERTIES

• Acid pKa: 4.1478105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1637566
• LogD (pH = 7.4): -3.6534874
• Log P: 1.8243604
• Molar Refractivity: 46.542 cm^3
• Polarizability: 18.41525 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-103 °C(lit.)
• Flash Point: 210 °C; 410 °F
• Mass Shift: M+9

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 197.07 by atom % calculation
• Linear Formula: HOO13C(13CH2)713COOH

DETAILS

Sigma Aldrich - 691763

Other Notes
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Packaging
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