buta-1,3-diyne

• ChemBase ID: 126939
• Molecular Formular: C4H2
• Molecular Mass: 50.05868
• Monoisotopic Mass: 50.01565006
• SMILES: C#CC#C
• Canonical SMILES: C#CC#C
• InChI: InChI=1S/C4H2/c1-3-4-2/h1-2H
• InChIKey: LLCSWKVOHICRDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: buta-1,3-diyne
• IUPAC Traditional name: diacetylene
• Synonyms: 1,3-butadiyne; buta-1,3-diyne; biacetylene; butadiyne; Diacetylene

Database IDs

• CAS Number: 460-12-8
• PubChem SID: 162221265
• PubChem CID: 9997
• CHEBI ID: 37820
• Chemspider ID: 9603
• Wikipedia Title: Diacetylene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.62769103
• LogD (pH = 7.4): 0.62769103
• Log P: 0.62769103
• Molar Refractivity: 17.1294 cm^3
• Polarizability: 5.913846 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Gas
• Melting Point: -10°C
• Boiling Point: 10°C

Safety Information

• Risk Statements: R11 R19
• Main Hazard: Highly flammable