2-[(2H3)oxiran-2-yl](2H3)oxirane

• ChemBase ID: 136114
• Molecular Formular: C4H6O2
• Molecular Mass: 86.08924
• Monoisotopic Mass: 86.03677943
• SMILES: C1C(O1)C1CO1
• Canonical SMILES: O1CC1C1OC1
• InChI: InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2
• InChIKey: ZFIVKAOQEXOYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(^2H₃)oxiran-2-yl](^2H₃)oxirane
• IUPAC Traditional name: 2-[(^2H₃)oxiran-2-yl](^2H₃)oxirane
• Synonyms: (+)-1,3-Butadiene-d6 diepoxide; 二环氧化-(+)-1,3-丁二烯-d6

Database IDs

• MDL Number: MFCD09842640
• PubChem SID: 162230385
• PubChem CID: 10510811

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.14594182
• LogD (pH = 7.4): -0.14594182
• Log P: -0.14594182
• Molar Refractivity: 19.4584 cm^3
• Polarizability: 8.080834 Å^3
• Polar Surface Area: 25.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 2-4 °C(lit.)
• Boiling Point: 56-58 °C/25 mmHg(lit.)
• Density: 1.189 g/mL at 25 °C
• Mass Shift: M+6

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 92.01 by atom % calculation
• Empirical Formula (Hill Notation): C4D6O2

DETAILS

Sigma Aldrich - 613762

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.