(1,1,1-2H3)but-2-ene

• ChemBase ID: 136038
• Molecular Formular: C4H8
• Molecular Mass: 56.10632
• Monoisotopic Mass: 56.06260026
• SMILES: CC=CC
• Canonical SMILES: CC=CC
• InChI: InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3
• InChIKey: IAQRGUVFOMOMEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,1,1-^2H₃)but-2-ene
• IUPAC Traditional name: (1,1,1-^2H₃)but-2-ene
• Synonyms: 2-Butene-1,1,1-d3, mixture of cis and trans; 2-丁烯-1,1,1-d3，顺式和反式的混合物

Database IDs

• MDL Number: MFCD01317414
• PubChem SID: 162230309
• PubChem CID: 71309555

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8800789
• LogD (pH = 7.4): 1.8800789
• Log P: 1.8800789
• Molar Refractivity: 21.3228 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

• Boiling Point: 1 °C
• Flash Point: -20 °C; -4 °F
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Highly flammable (F+)
• UN Number: 1012
• German water hazard class: nwg
• Hazard Class: 2.1
• Risk Statements: 12
• Safety Statements: 9-16-33
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H220-H280
• GHS Precautionary statements: P210-P410 + P403
• RID/ADR: UN 1012 2.1

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 59.1 by atom % calculation
• Linear Formula: CH3CH=CHCD3

DETAILS

Sigma Aldrich - 660264

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.