buta-1,2-diene

• ChemBase ID: 134462
• Molecular Formular: C4H6
• Molecular Mass: 54.09044
• Monoisotopic Mass: 54.04695019
• SMILES: CC=C=C
• Canonical SMILES: CC=C=C
• InChI: InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3
• InChIKey: QNRMTGGDHLBXQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: buta-1,2-diene
• IUPAC Traditional name: 1,2-butadiene
• Synonyms: 1,2-Butadiene; 1,2-丁二烯

Database IDs

• CAS Number: 590-19-2
• EC Number: 209-674-2
• MDL Number: MFCD00039911
• Beilstein Number: 1730808
• PubChem SID: 162228738; 24851165; 24851167
• PubChem CID: 11535

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7303659
• LogD (pH = 7.4): 1.7303659
• Log P: 1.7303659
• Molar Refractivity: 19.931 cm^3
• Polarizability: 7.3547106 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 10.8 °C(lit.)

Safety Information

• European Hazard Symbols: Highly flammable (F+)
• UN Number: 2037
• German water hazard class: 1
• Hazard Class: 2.1
• Risk Statements: 12
• Safety Statements: 16-23-24/25
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H220-H280
• GHS Precautionary statements: P210-P410 + P403
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2037 2.1

Product Information

• Purity: ≥97.0% (GC, 13C-NMR); ≥99.0% (GC)
• Grade: purum
• Suitability: in accordance for 13C-NMR
• Linear Formula: CH2=C=CHCH3

DETAILS

Sigma Aldrich - 18853

Other Notes
Sales restrictions may apply
Packaging
pressure tin

Sigma Aldrich - 18855

Other Notes
Sales restrictions may apply
Packaging
pressure tin