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

• ChemBase ID: 134912
• Molecular Formular: C4H8
• Molecular Mass: 56.10632
• Monoisotopic Mass: 56.06260026
• SMILES: C=C(C)C
• Canonical SMILES: CC(=C)C
• InChI: InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3
• InChIKey: VQTUBCCKSQIDNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl(^2H₅)prop-1-ene
• IUPAC Traditional name: 2-(^2H₃)methyl(^2H₅)prop-1-ene
• Synonyms: 2-Methylpropene-d8; 异丁烯-d8

Database IDs

• MDL Number: MFCD00084159
• PubChem SID: 162229188
• PubChem CID: 18664106

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7368052
• LogD (pH = 7.4): 1.7368052
• Log P: 1.7368052
• Molar Refractivity: 19.9313 cm^3
• Polarizability: 7.912242 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+8

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 64.08 by atom % calculation
• Linear Formula: (CD3)2C=CD2

DETAILS

Sigma Aldrich - 615811

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.