2,2,3-trimethyloxirane

• ChemBase ID: 138796
• Molecular Formular: C5H10O
• Molecular Mass: 86.1323
• Monoisotopic Mass: 86.07316494
• SMILES: CC1C(O1)(C)C
• Canonical SMILES: CC1OC1(C)C
• InChI: InChI=1S/C5H10O/c1-4-5(2,3)6-4/h4H,1-3H3
• InChIKey: QPBYBLZYMNWGMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3-trimethyloxirane
• IUPAC Traditional name: β-isoamylene oxide
• Synonyms: 2-Methylbutylene-2-oxide; 2,3-Epoxy-2-methylbutane; 2-甲基丁烯-2-氧化物; 2,3-环氧-2-甲基丁烷

Database IDs

• CAS Number: 5076-19-7
• EC Number: 225-784-3
• MDL Number: MFCD00233698
• PubChem SID: 24874633; 162233047
• PubChem CID: 21158

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0667512
• LogD (pH = 7.4): 1.0667512
• Log P: 1.0667512
• Molar Refractivity: 24.5193 cm^3
• Polarizability: 9.900833 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 0

PROPERTIES

Physical Property

• Boiling Point: 75 °C(lit.)
• Flash Point: -20 °C; -4 °F
• Density: 0.818 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.3855(lit.)

Safety Information

• RTECS: EK3860000
• European Hazard Symbols: Flammable (F)
• UN Number: 1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H10O