3-methyl-7-oxabicyclo[4.1.0]heptane

• ChemBase ID: 296587
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: CC1CCC2C(C1)O2
• Canonical SMILES: CC1CCC2C(C1)O2
• InChI: InChI=1S/C7H12O/c1-5-2-3-6-7(4-5)8-6/h5-7H,2-4H2,1H3
• InChIKey: ULPDSNLBZMHGPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-oxabicyclo[4.1.0]heptane
• IUPAC Traditional name: 3-methyl-7-oxabicyclo[4.1.0]heptane
• Synonyms: 3-Methyl-7-oxabicyclo[4.1.0]heptane; 4-Methyl-1,2-cyclohexene oxide, cis + trans; 4-甲基-1,2--环氧环己烷,顺式+反式

Database IDs

• CAS Number: 36099-51-1
• MDL Number: MFCD09742280
• PubChem SID: 180682118
• PubChem CID: 535184

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6545125
• LogD (pH = 7.4): 1.6545125
• Log P: 1.6545125
• Molar Refractivity: 31.6755 cm^3
• Polarizability: 12.855577 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4470

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 97%