2-(2H3)methoxy(2H5)prop-1-ene

• ChemBase ID: 135774
• Molecular Formular: C4H8O
• Molecular Mass: 72.10572
• Monoisotopic Mass: 72.05751488
• SMILES: C=C(C)OC
• Canonical SMILES: COC(=C)C
• InChI: InChI=1S/C4H8O/c1-4(2)5-3/h1H2,2-3H3
• InChIKey: YOWQWFMSQCOSBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methoxy(^2H₅)prop-1-ene
• IUPAC Traditional name: 2-(^2H₃)methoxy(^2H₅)prop-1-ene
• Synonyms: 2-Methoxypropene-d8; 2-甲氧基丙烯-d8

Database IDs

• CAS Number: 1173021-90-3
• MDL Number: MFCD09842650
• PubChem SID: 162230046
• PubChem CID: 71309418

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.70156324
• LogD (pH = 7.4): 0.70156324
• Log P: 0.70156324
• Molar Refractivity: 22.5238 cm^3
• Polarizability: 8.548852 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 34-36 °C(lit.)
• Flash Point: -20.2 °F; -29 °C
• Density: 0.829 g/mL at 25 °C(lit.)
• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Highly flammable (F+); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 12-19-22
• Safety Statements: 3-7/9-16-29-33
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H224-H302
• GHS Precautionary statements: P210
• RID/ADR: UN 1993 3/PG 1

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 90 atom % D
• Mol. Weight: mol wt 80.15 by atom % calculation
• Linear Formula: CD3C(OCD3)=CD2

DETAILS

Sigma Aldrich - 633941

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.