3-ethenyl-7-oxabicyclo[4.1.0]heptane

• ChemBase ID: 110354
• Molecular Formular: C8H12O
• Molecular Mass: 124.18028
• Monoisotopic Mass: 124.088815
• SMILES: C=CC1CCC2OC2C1
• Canonical SMILES: C=CC1CCC2C(C1)O2
• InChI: InChI=1S/C8H12O/c1-2-6-3-4-7-8(5-6)9-7/h2,6-8H,1,3-5H2
• InChIKey: SLJFKNONPLNAPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethenyl-7-oxabicyclo[4.1.0]heptane
• IUPAC Traditional name: 4-vinylcyclohexene dioxide
• Synonyms: 4-Vinyl-1-cyclohexene 1,2-epoxide, mixture of isomers; 3-Vinyl-7-oxabicyclo[4.1.0]heptane; 1,2-EPOXY-4-VINYLCYCLOHEXANE; 4-乙烯基-1-环己烯-1,2-环氧，异构体混合物

Database IDs

• CAS Number: 106-86-5
• EC Number: 203-436-1
• MDL Number: MFCD00022356
• PubChem SID: 24849235; 162096454
• PubChem CID: 7832

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7950932
• LogD (pH = 7.4): 1.7950932
• Log P: 1.7950932
• Molar Refractivity: 36.3206 cm^3
• Polarizability: 14.458805 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 169 °C(lit.)
• Flash Point: 114.8 °F; 46 °C
• Density: 0.952 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.469(lit.)

Safety Information

• RTECS: RN8770000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-36-40; R:22-36
• Safety Statements: 16-26-36/37; S:26-36/37/39
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H319-H351
• GHS Precautionary statements: P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3271 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C8H12O

DETAILS

MP Biomedicals - 05214663

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 152544

Packaging
250 mL in glass bottle