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Basic Information
CAS No.: 820-54-2
Name: 2-Methyl-1,5-hexadien-3-yne
Molecular Structure:
Molecular Structure of 820-54-2 (2-Methyl-1,5-hexadien-3-yne)
Formula: C7H8
Molecular Weight: 92.1405
Synonyms: vinylisopropenylacetylene;2-Methyl-1,5-hexadiene-3-yne;2-Methyl-hexadien-(1,5)-in-(3);Methyl-hexadien-(1,5)-in-(3);2-methyl-hexa-1,5-dien-3-yne;2-methyl-1,5-hexadien-3-yne;1-Vinyl-2-isopropylen-acetylen;2-Methyl-hexa-1,5-dien-3-in;Methyl divinyl acetylene;1,5-HEXADIEN-3-YNE,2-METHYL;
Density: 0.784g/cm3
Boiling Point: 99.3°C at 760 mmHg
Safety: Moderately toxic by ingestion and intraperitoneal routes. Mildly toxic by inhalation. When heated to decomposition it emits acrid smoke and irritating fumes. See also ACETYLENE COMPOUNDS and ALKYNES.
PSA: 0.00000
LogP: 1.75190
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Chemistry

Molecule structure of Methyl divinyl acetylene (CAS NO.820-54-2) :

IUPAC Name: 2-methylhexa-1,5-dien-3-yne 
Molecular Weight: 92.13842 g/mol
Molecular Formula: C7H8 
Density: 0.784 g/cm3 
Boiling Point: 99.3 °C at 760 mmHg
Index of Refraction: 1.453
Molar Refractivity: 31.77 cm3
Molar Volume: 117.3 cm3
Polarizability: 12.59*10-24 cm3
Surface Tension: 25.2 dyne/cm 
Enthalpy of Vaporization: 32.46 kJ/mol
Vapour Pressure: 44.3 mmHg at 25 °C
XLogP3-AA: 2.9
Rotatable Bond Count: 1
Exact Mass: 92.0626
MonoIsotopic Mass: 92.0626
Heavy Atom Count: 7 
Complexity: 138
Canonical SMILES: CC(=C)C#CC=C
InChI: InChI=1S/C7H8/c1-4-5-6-7(2)3/h4H,1-2H2,3H3
InChIKey of Methyl divinyl acetylene (CAS NO.820-54-2) : JDIZEHGMNIBSPL-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

orl-rat LDLo:1600 mg/kg

     WADTAA    Wright Air Development Center, Technical Report, U.S. Air Force. 55-250 (1955),2.
2.    

ihl-rat LC50:24,500 mg/m3

     GISAAA    Gigiena i Sanitariya. 48 (10)(1983),89.
3.    

ipr-rat LDLo:2000 mg/kg

     WADTAA    Wright Air Development Center, Technical Report, U.S. Air Force. 55-250 (1955),2.

Safety Profile

Moderately toxic by ingestion and intraperitoneal routes. Mildly toxic by inhalation. When heated to decomposition it emits acrid smoke and irritating fumes. See also ACETYLENE COMPOUNDS and ALKYNES.

Specification

 Methyl divinyl acetylene (CAS NO.820-54-2) is also called 2-Methyl-1,5-hexadiene-3-yne ; 4-01-00-01122 (Beilstein Handbook Reference) ; BRN 1734247 ; 1,5-Hexadien-3-yne, 2-methyl- .