2-(2H3)methyl(2H3)oxirane

• ChemBase ID: 135458
• Molecular Formular: C3H6O
• Molecular Mass: 58.07914
• Monoisotopic Mass: 58.04186481
• SMILES: C1C(O1)C
• Canonical SMILES: CC1CO1
• InChI: InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3
• InChIKey: GOOHAUXETOMSMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl(^2H₃)oxirane
• IUPAC Traditional name: 2-(^2H₃)methyl(^2H₃)oxirane
• Synonyms: 1,2-Epoxypropane-d6; Propylene oxide-d6; 1,2-环氧丙烷-d6; 环氧丙烷-d6

Database IDs

• CAS Number: 202468-69-7
• MDL Number: MFCD00142488
• PubChem SID: 24868587; 162229732
• PubChem CID: 16212941

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.36959952
• LogD (pH = 7.4): 0.36959952
• Log P: 0.36959952
• Molar Refractivity: 15.4623 cm^3
• Polarizability: 6.223392 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -112 °C(lit.)
• Boiling Point: 34 °C(lit.)
• Flash Point: -34.6 °F; -37 °C
• Density: 0.916 g/mL at 25 °C
• Refractive Index: n20/D 1.365(lit.)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Highly flammable (F+); Toxic (T)
• UN Number: 1280
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 45-46-12-20/21/22-36/37/38
• Safety Statements: 53-45
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H224-H302-H312-H315-H319-H332-H335-H340-H350
• GHS Precautionary statements: P201-P210-P261-P280-P305 + P351 + P338-P308 + P313
• RID/ADR: UN 1280 3/PG 1

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 98 atom % D
• Contains: hydroquinone as stabilizer
• Mol. Weight: mol wt 64.00 by atom % calculation
• Empirical Formula (Hill Notation): C3D6O

DETAILS

Sigma Aldrich - 455695

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.