7-oxabicyclo[4.1.0]heptan-2-one

• ChemBase ID: 71369
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: O=C1C2C(O2)CCC1
• Canonical SMILES: O=C1CCCC2C1O2
• InChI: InChI=1S/C6H8O2/c7-4-2-1-3-5-6(4)8-5/h5-6H,1-3H2
• InChIKey: QKOHEJBTNOEACF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-oxabicyclo[4.1.0]heptan-2-one
• IUPAC Traditional name: 7-oxabicyclo[4.1.0]heptan-2-one
• Synonyms: 2,3-Epoxycyclohexanone; 7-Oxabicyclo[4.1.0]heptan-2-one; 7-氧杂二环[4.1.0]庚-2-酮

Database IDs

• CAS Number: 6705-49-3
• EC Number: 229-751-4
• MDL Number: MFCD00192371
• PubChem SID: 24865940; 162036959
• PubChem CID: 100030

CALCULATED PROPERTIES

• Acid pKa: 18.466412
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7039283
• LogD (pH = 7.4): 0.7039283
• Log P: 0.7039283
• Molar Refractivity: 27.591 cm^3
• Polarizability: 11.121537 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-78 °C/15 mmHg(lit.); 76-78°C/15mm Hg
• Flash Point: 204.8 °F; 96 °C
• Density: 1.13; 1.13 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.474(lit.)

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C6H8O2

DETAILS

Sigma Aldrich - 414522

Packaging
5 g in glass bottle