3-(diethoxymethyl)-2-ethoxyoxane

• ChemBase ID: 42032
• Molecular Formular: C12H24O4
• Molecular Mass: 232.31656
• Monoisotopic Mass: 232.16745925
• SMILES: C1(C(OCCC1)OCC)C(OCC)OCC
• Canonical SMILES: CCOC(C1CCCOC1OCC)OCC
• InChI: InChI=1S/C12H24O4/c1-4-13-11(14-5-2)10-8-7-9-16-12(10)15-6-3/h10-12H,4-9H2,1-3H3
• InChIKey: JYXYXACQZPSPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethoxymethyl)-2-ethoxyoxane
• IUPAC Traditional name: 3-(diethoxymethyl)-2-ethoxyoxane
• Synonyms: 3-(Diethoxymethyl)-2-ethoxytetrahydro-2H-pyran

Database IDs

• CAS Number: 69549-51-5
• MDL Number: MFCD00085003
• PubChem SID: 162046795
• PubChem CID: 346807

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8469025
• LogD (pH = 7.4): 1.8469025
• Log P: 1.8469025
• Molar Refractivity: 61.8084 cm^3
• Polarizability: 24.893568 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%