3,6-dioxabicyclo[3.1.0]hexane

• ChemBase ID: 75070
• Molecular Formular: C4H6O2
• Molecular Mass: 86.08924
• Monoisotopic Mass: 86.03677943
• SMILES: O1CC2C(O2)C1
• Canonical SMILES: O1CC2C(C1)O2
• InChI: InChI=1S/C4H6O2/c1-3-4(6-3)2-5-1/h3-4H,1-2H2
• InChIKey: AIUTZIYTEUMXGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dioxabicyclo[3.1.0]hexane
• IUPAC Traditional name: 3,6-dioxabicyclo[3.1.0]hexane
• Synonyms: 3,6-Dioxabicyclo[3.1.0]hexane; 3,4-Epoxytetrahydrofuran; 3,6-dioxabicyclo[3.1.0]hexane

Database IDs

• CAS Number: 285-69-8
• MDL Number: MFCD00800639
• PubChem SID: 162039988
• PubChem CID: 67511

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.14594182
• LogD (pH = 7.4): -0.14594182
• Log P: -0.14594182
• Molar Refractivity: 19.4584 cm^3
• Polarizability: 8.080834 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 44°C/10mm
• Flash Point: >38°C
• Hydrophobicity(logP): -0.618

Safety Information

• Storage Warning: Flammable/Irritant/Keep Cold

Product Information

• Purity: 95%; 97%; 98%