1,3-diethyl (1,2,3-13C3)propanedioate

• ChemBase ID: 145914
• Molecular Formular: C7H12O4
• Molecular Mass: 163.14574451
• Monoisotopic Mass: 163.08362338
• SMILES: CCO[13C](=O)[13CH2][13C](=O)OCC
• Canonical SMILES: CCO[13C](=O)[13CH2][13C](=O)OCC
• InChI: InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3/i5+1,6+1,7+1
• InChIKey: IYXGSMUGOJNHAZ-SVFBATFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl (1,2,3-^1^3C₃)propanedioate
• IUPAC Traditional name: 1,3-diethyl (1,2,3-^1^3C₃)propanedioate
• Synonyms: Diethyl malonate-1,2,3-13C3; Propanedioic Acid 1,3-Diethyl Ester-13C3; Malonic Acid Diethyl Ester-13C3; Propanedioic Acid Diethyl Ester-13C3; Carbethoxyacetic Ester-13C3; Dicarbethoxymethane-13C3; Diethyl Propane-1,3-dioate-13C3; Diethyl Propanedioate-13C3; Ethyl Malonate-13C3; Malonate Diethyl Ester-13C3; Methanedicarboxylic Acid Diethyl Ester-13C3; NSC 136903-13C3; NSC 8864-13C3; Diethyl Malonate-13C3; 丙二酸二乙酯-1,2,3-13C3

Database IDs

• CAS Number: 53051-81-3
• MDL Number: MFCD00083938
• PubChem SID: 162240114; 24872424
• PubChem CID: 16213411

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

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Clear Colorless Oil
• Melting Point: -51--50 °C(lit.)
• Boiling Point: 199 °C(lit.)
• Flash Point: 194 °F; 90 °C
• Density: 1.074 g/mL at 25 °C
• Refractive Index: n20/D 1.414(lit.)
• Mass Shift: M+3

Safety Information

• Storage Condition: Refrigerator
• 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 163.13 by atom % calculation
• Linear Formula: 13CH2(13CO2C2H5)2

DETAILS

Sigma Aldrich - 488771

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.

Toronto Research Chemicals - D444422

A labelled diethyl ester of malonic acid which occurs naturally in grapes and strawberries. It is used in the preparation of barbiturates, artificial flavourings, vitamin B1, and vitamin B6 as well as in perfumes.

REFERENCES

• Svhreier, P. et al.: J. Agric. Food. Chem., 27, 365 (1979)
• Opdyke, D.L.J.: Food Cosm. Toxicol., 14, 745 (1979)