2,5-diethoxyoxolane

• ChemBase ID: 137236
• Molecular Formular: C8H16O3
• Molecular Mass: 160.21084
• Monoisotopic Mass: 160.10994437
• SMILES: CCOC1CCC(O1)OCC
• Canonical SMILES: CCOC1CCC(O1)OCC
• InChI: InChI=1S/C8H16O3/c1-3-9-7-5-6-8(11-7)10-4-2/h7-8H,3-6H2,1-2H3
• InChIKey: ZLKHNURELCONBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diethoxyoxolane
• IUPAC Traditional name: 2,5-diethoxyoxolane
• Synonyms: 2,5-Diethoxytetrahydrofuran,mixture of isomers; 2,5-二乙氧基四氢呋喃，异构体混合物

Database IDs

• CAS Number: 3320-90-9
• EC Number: 222-026-3
• MDL Number: MFCD00005361
• PubChem SID: 162231501
• PubChem CID: 95500

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.344365
• LogD (pH = 7.4): 1.344365
• Log P: 1.344365
• Molar Refractivity: 41.8337 cm^3
• Polarizability: 16.83675 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 167-174 °C(lit.)
• Flash Point: 134.6 °F; 57 °C
• Density: 0.967 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.419(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H16O3