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

• ChemBase ID: 135519
• Molecular Formular: C4H6O4
• Molecular Mass: 122.05865935
• Monoisotopic Mass: 122.04002802
• SMILES: [13CH3][13CH]([13C](=O)O)[13C](=O)O
• Canonical SMILES: [13CH3][13CH]([13C](=O)O)[13C](=O)O
• InChI: InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/i1+1,2+1,3+1,4+1
• InChIKey: ZIYVHBGGAOATLY-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^1^3C)methyl(1,2,3-^1^3C₃)propanedioic acid
• IUPAC Traditional name: 2-(^1^3C)methyl(1,2,3-^1^3C₃)propanedioic acid
• Synonyms: Methyl-d3 malonic acid-13C4; 甲基-d3 丙二酸-13C4

Database IDs

• CAS Number: 1215348-94-9
• MDL Number: MFCD09842726
• PubChem SID: 162229793
• PubChem CID: 71309289

CALCULATED PROPERTIES

• Acid pKa: 2.4752705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7650728
• LogD (pH = 7.4): -4.472135
• Log P: 0.21186902
• Molar Refractivity: 23.5623 cm^3
• Polarizability: 9.383458 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+7

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Empirical Formula (Hill Notation): 13C4D3H3O4

DETAILS

Sigma Aldrich - 678473

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.