1,4-diethyl (2H4)butanedioate

• ChemBase ID: 138343
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: C(C(=O)OCC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CCC(=O)OCC
• InChI: InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3
• InChIKey: DKMROQRQHGEIOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl (^2H₄)butanedioate
• IUPAC Traditional name: 1,4-diethyl (^2H₄)butanedioate
• Synonyms: Diethyl butanedioate-2,2,3,3-d4; Diethyl succinate-2,2,3,3-d4; 丁二酸二乙酯-2,2,3,3-d4; 琥珀酸二乙酯-2,2,3,3-d4

Database IDs

• CAS Number: 52089-62-0
• MDL Number: MFCD00075229
• PubChem SID: 162232599; 24860936
• PubChem CID: 12254590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6069211
• LogD (pH = 7.4): 0.6069211
• Log P: 0.6069211
• Molar Refractivity: 42.5724 cm^3
• Polarizability: 17.06897 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -20 °C(lit.)
• Boiling Point: 218 °C(lit.)
• Flash Point: 100 °C; 212 °F
• Density: 1.050 g/mL at 25 °C
• Refractive Index: n20/D 1.419(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• 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 178.22 by atom % calculation
• Linear Formula: C2H5O2CCD2CD2CO2C2H5

DETAILS

Sigma Aldrich - 341371

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.