but-1-en-3-yne

• ChemBase ID: 130152
• Molecular Formular: C4H4
• Molecular Mass: 52.07456
• Monoisotopic Mass: 52.03130013
• SMILES: C#CC=C
• Canonical SMILES: C=CC#C
• InChI: InChI=1S/C4H4/c1-3-4-2/h1,4H,2H2
• InChIKey: WFYPICNXBKQZGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-1-en-3-yne
• IUPAC Traditional name: vinylacetylene
• Synonyms: butenyne; 3-butene-1-yne; Vinylacetylene

Database IDs

• CAS Number: 689-97-4
• PubChem SID: 162224436
• PubChem CID: 12720
• CHEBI ID: 48088
• Chemspider ID: 12197
• Wikipedia Title: Vinylacetylene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.1308578
• LogD (pH = 7.4): 1.1308578
• Log P: 1.1308578
• Molar Refractivity: 18.7119 cm^3
• Polarizability: 6.7974863 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: low in water
• Apperance: colourless gas
• Boiling Point: 0–6 °C
• Flash Point: < -5 °C

Safety Information

• Main Hazard: flammable