1,3-diethyl (2-13C)propanedioate

• ChemBase ID: 140676
• Molecular Formular: C7H12O4
• Molecular Mass: 161.16043484
• Monoisotopic Mass: 161.0769137
• SMILES: CCOC(=O)[13CH2]C(=O)OCC
• Canonical SMILES: CCOC(=O)[13CH2]C(=O)OCC
• InChI: InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3/i5+1
• InChIKey: IYXGSMUGOJNHAZ-HOSYLAQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl (2-^1^3C)propanedioate
• IUPAC Traditional name: 1,3-diethyl (2-^1^3C)propanedioate
• Synonyms: Diethyl malonate-2-13C; 丙二酸二乙酯-2-13C

Database IDs

• CAS Number: 67035-94-3
• MDL Number: MFCD00037508
• PubChem SID: 162234917; 24856999
• PubChem CID: 12197542

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: 1.054 g/mL at 25 °C
• Vapor Pressure: 1 mmHg ( 40 °C)
• Vapor Density: 5.52 (vs air)
• Mass Shift: M+1

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 161.15 by atom % calculation
• Linear Formula: 13CH2(CO2C2H5)2

DETAILS

Sigma Aldrich - 281859

Packaging
1 g 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.