(1,2,3-13C3)propanedioic acid

• ChemBase ID: 150994
• Molecular Formular: C3H4O4
• Molecular Mass: 107.03942451
• Monoisotopic Mass: 107.02102312
• SMILES: [13CH2]([13C](=O)O)[13C](=O)O
• Canonical SMILES: O[13C](=O)[13CH2][13C](=O)O
• InChI: InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/i1+1,2+1,3+1
• InChIKey: OFOBLEOULBTSOW-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3-^1^3C₃)propanedioic acid
• IUPAC Traditional name: (1,2,3-^1^3C₃)propanedioic acid
• Synonyms: Malonic acid-13C3; 丙二酸-13C3

Database IDs

• CAS Number: 102342-85-8
• MDL Number: MFCD00084007
• PubChem SID: 24872539; 162245153
• PubChem CID: 16213461

CALCULATED PROPERTIES

• Acid pKa: 2.428424
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4132009
• LogD (pH = 7.4): -5.336086
• Log P: -0.33111727
• Molar Refractivity: 18.9878 cm^3
• Polarizability: 7.6132627 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135 °C (dec.)(lit.)
• Flash Point: 172 °C; 341.6 °F
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/22-41
• Safety Statements: 26-36/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 107.01 by atom % calculation
• Linear Formula: 13CH2(13CO2H)2

DETAILS

Sigma Aldrich - 490202

Packaging
250 mg in glass bottle
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.