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Basic Information
CAS No.: 821-08-9
Name: 1,5-Hexadien-3-yne
Article Data: 15
Molecular Structure:
Molecular Structure of 821-08-9 (1,5-Hexadien-3-yne)
Formula: C6H6
Molecular Weight: 78.1136
Synonyms: Divinylacetylene
Density: 0.772g/cm3
Melting Point: -88°C
Boiling Point: 85°C at 760 mmHg
Safety: Upon exposure to air it readily forms explosively unstable polymeric peroxides. A very dangerous fire and explosion hazard when exposed to heat, flame or oxidizing materials. When heated to decomposition it emits acrid smoke and fumes. See also ACETYLENE COMPOUNDS and ALKYNES and PEROXIDES, INORGANIC; PEROXIDES, ORGANIC.
PSA: 0.00000
LogP: 1.36180
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Chemistry

Chemistry informtion about 1,5-Hexadien-3-Yne(CAS NO.821-08-9) is:
IUPAC Name: hexa-1,5-dien-3-yne
Synonyms: 1,5-Hexadien-3-yne ; divinylacetylene ; 1,5-hexadiene-3-yne
Molecular Weight: 78.11184 [g/mol]
Molecular Formula: C6H6
XLogP3-AA: 2.2
Density: 0.772 g/cm3
Flash Point: °C
Enthalpy of Vaporization: 31.19 kJ/mol
Boiling Point: 85 °C at 760 mmHg
Vapour Pressure: 79 mmHg at 25°C
Following is the molecular structure of 1,5-Hexadien-3-Yne(CAS NO.821-08-9) is:

Safety Profile

Upon exposure to air it readily forms explosively unstable polymeric peroxides. A very dangerous fire and explosion hazard when exposed to heat, flame or oxidizing materials. When heated to decomposition it emits acrid smoke and fumes. See also ACETYLENE COMPOUNDS and ALKYNES and PEROXIDES, INORGANIC; PEROXIDES, ORGANIC. 
RIDADR: 0473
HazardClass: 1.1A

Specification

Descriptors computed from structure about 1,5-Hexadien-3-Yne(CAS NO.821-08-9) are:
Canonical SMILES: C=CC#CC=C
InChI: InChI=1S/C6H6/c1-3-5-6-4-2/h3-4H,1-2H2
InChIKey: AUBDSFLQOBEOPX-UHFFFAOYSA-N