1,3-diethyl (2H2)propanedioate

• ChemBase ID: 151402
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: C(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)OCC
• InChI: InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
• InChIKey: IYXGSMUGOJNHAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl (^2H₂)propanedioate
• IUPAC Traditional name: 1,3-diethyl (^2H₂)propanedioate
• Synonyms: Diethyl malonate-d2; 丙二酸二乙酯-d2

Database IDs

• CAS Number: 4303-49-5
• MDL Number: MFCD00064456
• PubChem SID: 24857631; 162245556
• PubChem CID: 12197541

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: 100 °C; 212 °F
• Density: 1.068 g/mL at 25 °C
• Refractive Index: n20/D 1.4134(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 162.15 by atom % calculation
• Linear Formula: CD2(CO2C2H5)2

DETAILS

Sigma Aldrich - 293059

Packaging
5 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.