1,1,3,3-tetraethoxy(1,3-2H2)propane

• ChemBase ID: 178279
• Molecular Formular: C11H24O4
• Molecular Mass: 220.30586
• Monoisotopic Mass: 220.16745925
• SMILES: C(CC(OCC)OCC)(OCC)OCC
• Canonical SMILES: CCOC(CC(OCC)OCC)OCC
• InChI: InChI=1S/C11H24O4/c1-5-12-10(13-6-2)9-11(14-7-3)15-8-4/h10-11H,5-9H2,1-4H3
• InChIKey: KVJHGPAAOUGYJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3,3-tetraethoxy(1,3-^2H₂)propane
• IUPAC Traditional name: 1,1,3,3-tetraethoxy(1,3-^2H₂)propane
• Synonyms: 1,1,3,3-Tetraethoxypropane-1,3-d2

Database IDs

• CAS Number: 105479-86-5
• PubChem SID: 164234189
• PubChem CID: 12261095

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7589407
• LogD (pH = 7.4): 1.7589407
• Log P: 1.7589407
• Molar Refractivity: 59.0644 cm^3
• Polarizability: 23.777866 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether; Ethyl Acetate
• Apperance: Colourless Oil

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Stable

DETAILS

Toronto Research Chemicals - T292955

The precursor of the ubiquitous natural compound malondialdehyde.

REFERENCES

• Basu, A.K., et al.: J. of Labelled Compounds & Radiopharmaceuticals, XX11, 11, 1175 (1985)