(2H2)propanedi(2H)oic acid

• ChemBase ID: 145523
• Molecular Formular: C3H4O4
• Molecular Mass: 104.06146
• Monoisotopic Mass: 104.01095861
• SMILES: C(C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CC(=O)O
• InChI: InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
• InChIKey: OFOBLEOULBTSOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₂)propanedi(^2H)oic acid
• IUPAC Traditional name: (^2H₂)propanedi(^2H)oic acid
• Synonyms: Malonic acid-d4; 丙二酸-d4

Database IDs

• CAS Number: 813-56-9
• EC Number: 212-385-4
• MDL Number: MFCD00002710
• PubChem SID: 24850532; 162239728
• PubChem CID: 123087

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: 8.039609 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.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/21/22
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 108.05 by atom % calculation
• Linear Formula: CD2(CO2D)2

DETAILS

Sigma Aldrich - 175854

Packaging
10 g 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.