1,3-diethyl (1,3-13C2)propanedioate

• ChemBase ID: 146155
• Molecular Formular: C7H12O4
• Molecular Mass: 162.15308968
• Monoisotopic Mass: 162.08026854
• SMILES: CCO[13C](=O)C[13C](=O)OCC
• Canonical SMILES: CCO[13C](=O)C[13C](=O)OCC
• InChI: InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3/i6+1,7+1
• InChIKey: IYXGSMUGOJNHAZ-AKZCFXPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl (1,3-^1^3C₂)propanedioate
• IUPAC Traditional name: 1,3-diethyl (1,3-^1^3C₂)propanedioate
• Synonyms: Diethyl malonate-1,3-13C2; 丙二酸二乙酯-1,3-13C2

Database IDs

• CAS Number: 77386-82-4
• MDL Number: MFCD00083937
• PubChem SID: 24872425; 162240354
• PubChem CID: 12197544

CALCULATED PROPERTIES

• Acid pKa: 12.359425
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.67428666
• LogD (pH = 7.4): 0.674282
• Log P: 0.6742868
• Molar Refractivity: 38.0232 cm^3
• Polarizability: 15.247779 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -51--50 °C(lit.)
• Boiling Point: 199 °C(lit.)
• Flash Point: 194 °F; 90 °C
• Density: 1.067 g/mL at 25 °C
• Refractive Index: n20/D 1.414(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 162.14 by atom % calculation
• Linear Formula: CH2(13CO2C2H5)2

DETAILS

Sigma Aldrich - 488798

Packaging
250 mg in ampule
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.