1,1,2-triethoxyethane

• ChemBase ID: 91062
• Molecular Formular: C8H18O3
• Molecular Mass: 162.22672
• Monoisotopic Mass: 162.12559444
• SMILES: O(CC(OCC)OCC)CC
• Canonical SMILES: CCOCC(OCC)OCC
• InChI: InChI=1S/C8H18O3/c1-4-9-7-8(10-5-2)11-6-3/h8H,4-7H2,1-3H3
• InChIKey: VNSJUZIHZNZLKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2-triethoxyethane
• IUPAC Traditional name: 1,1,2-triethoxyethane
• Synonyms: 2-Ethoxyacetaldehyde diethylacetal 97%

Database IDs

• CAS Number: 4819-77-6
• MDL Number: MFCD00040761
• PubChem SID: 162077766
• PubChem CID: 43390

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4269004
• LogD (pH = 7.4): 1.4269004
• Log P: 1.4269004
• Molar Refractivity: 44.0829 cm^3
• Polarizability: 17.554483 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 52-54°C

Safety Information

• Storage Warning: Irritant