8-oxabicyclo[5.1.0]octane

• ChemBase ID: 111445
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: C1CCC2OC2CC1
• Canonical SMILES: C1CCC2C(CC1)O2
• InChI: InChI=1S/C7H12O/c1-2-4-6-7(8-6)5-3-1/h6-7H,1-5H2
• InChIKey: MLOZFLXCWGERSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxabicyclo[5.1.0]octane
• IUPAC Traditional name: 2-oxabicyclo[4.1.0]heptane
• Synonyms: 1,2-EPOXYCYCLOHEPTANE; 8-oxabicyclo[5.1.0]octane; 8-Oxabicyclo[5.1.0]octane; Cycloheptene oxide; 1,2-Epoxycycloheptane; 8-氧杂二环[5.1.0]辛烷; 环庚烯氧化物; 1,2-环氧基环庚烷

Database IDs

• CAS Number: 286-45-3
• EC Number: 206-009-8
• MDL Number: MFCD00022357
• PubChem SID: 162103256
• PubChem CID: 67512

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8120621
• LogD (pH = 7.4): 1.8120621
• Log P: 1.8120621
• Molar Refractivity: 31.7279 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

• Flash Point: 30 °C; 86 °F
• Hydrophobicity(logP): 1.719

Safety Information

• RTECS: RN7175000
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: 2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/21/22-34; R:22-27
• Safety Statements: 26-36/37/39-45; S:36/37/39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H312-H314-H332
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 3

Product Information

• Purity: ≥94.5% (GC); 95%
• Empirical Formula (Hill Notation): C7H12O

DETAILS

MP Biomedicals - 05219196

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 672440

Packaging
1, 5 g in glass bottle