7-oxabicyclo[4.1.0]hept-2-ene

• ChemBase ID: 140854
• Molecular Formular: C6H8O
• Molecular Mass: 96.12712
• Monoisotopic Mass: 96.05751488
• SMILES: C1CC2C(O2)C=C1
• Canonical SMILES: C1C=CC2C(C1)O2
• InChI: InChI=1S/C6H8O/c1-2-4-6-5(3-1)7-6/h1,3,5-6H,2,4H2
• InChIKey: ILSLNOWZSKKNJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-oxabicyclo[4.1.0]hept-2-ene
• IUPAC Traditional name: 7-oxabicyclo[4.1.0]hept-2-ene
• Synonyms: 7-Oxabicyclo[4.1.0]hept-2-ene; 3,4-Epoxy-1-cyclohexene; 7-氧杂二环[4.1.0]庚-2-烯; 3,4-环氧-1-环己烯

Database IDs

• CAS Number: 6705-51-7
• MDL Number: MFCD01710805
• PubChem SID: 162235092
• PubChem CID: 160866

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1614792
• LogD (pH = 7.4): 1.1614792
• Log P: 1.1614792
• Molar Refractivity: 28.0895 cm^3
• Polarizability: 10.772581 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 30 °C; 86 °F

Safety Information

• RTECS: RN8780000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 10-36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥96.0%; ≥96.0% (GC)
• Empirical Formula (Hill Notation): C6H8O

DETAILS

Sigma Aldrich - 669911

Packaging
1, 5 g in glass bottle