(1,6-13C2)hexanedioic acid

• ChemBase ID: 137557
• Molecular Formular: C6H10O4
• Molecular Mass: 148.12650968
• Monoisotopic Mass: 148.06461848
• SMILES: C(CC[13C](=O)O)C[13C](=O)O
• Canonical SMILES: O[13C](=O)CCCC[13C](=O)O
• InChI: InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/i5+1,6+1
• InChIKey: WNLRTRBMVRJNCN-MPOCSFTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,6-^1^3C₂)hexanedioic acid
• IUPAC Traditional name: (1,6-^1^3C₂)hexanedioic acid
• Synonyms: Hexanedioc acid-13C2; Adipic acid-1,6-13C2; 肥酸-13C2; 己二酸-1,6-13C2

Database IDs

• CAS Number: 133954-44-6
• MDL Number: MFCD00083986
• PubChem SID: 162231819; 24872343
• PubChem CID: 16213372

CALCULATED PROPERTIES

• Acid pKa: 3.9174685
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9542978
• LogD (pH = 7.4): -5.3871665
• Log P: 0.49065435
• Molar Refractivity: 32.739 cm^3
• Polarizability: 12.971139 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-154 °C(lit.)
• Boiling Point: 265 °C/100 mmHg(lit.)
• Flash Point: 196 °C; 384.8 °F
• Mass Shift: M+2

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 148.12 by atom % calculation
• Linear Formula: HO213C(CH2)413CO2H

DETAILS

Sigma Aldrich - 489697

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.