(2H16)decanedioic acid

• ChemBase ID: 134960
• Molecular Formular: C10H18O4
• Molecular Mass: 202.24752
• Monoisotopic Mass: 202.12050906
• SMILES: C(C(=O)O)CCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCC(=O)O
• InChI: InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
• InChIKey: CXMXRPHRNRROMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₁₆)decanedioic acid
• IUPAC Traditional name: (^2H₁₆)decanedioic acid
• Synonyms: Decanedioic acid-C-d16; Sebacic acid-C-d16; 皮脂酸-C-d16; 癸二酸-C-d16

Database IDs

• MDL Number: MFCD00068305
• PubChem SID: 162229235
• PubChem CID: 71309007

CALCULATED PROPERTIES

• Acid pKa: 4.720087
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0629376
• LogD (pH = 7.4): -2.4331248
• Log P: 2.268929
• Molar Refractivity: 51.143 cm^3
• Polarizability: 20.239363 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-137 °C(lit.)
• Boiling Point: 294.5 °C(lit.)
• Mass Shift: M+16

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 218.19 by atom % calculation
• Linear Formula: HO2C(CD2)8CO2H

DETAILS

Sigma Aldrich - 615617

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.