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Home> Encyclopedia > Hot Product Listed 2   > 2,4-Hexadienedial
61788-18-9 structure

2,4-Hexadienedial

Iupac Name:6-methyl-3H-tetrazolo[1,5-b][1,2,4]triazin-7-one
CAS No.:61788-18-9
Molecular Weight:152.117
Molecular Formula:C26H32CLN3O2 (isomer)
Names and Identifiers
Synonyms

(E,E)-2,4-Hexendial T,T-MUCONALDEHYDE

Inchi
InChI=1S/C4H4N6O/c1-2-3(11)5-4-6-8-9-10(4)7-2/h1H3,(H,5,6,9,11)
InChkey
UTYSHJPFJZTLGQ-UHFFFAOYSA-N
Canonical Smiles
CC1=NN2C(=NC1=O)N=NN2
Properties
Density
g/cm3
Boiling Point
114.43°C (rough estimate)
Flash Point
137.7°C
Safety and Handling
Safety
A poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating vapors.
Computational chemical data
  • Molecular Weight:152.117g/mol
  • Molecular Formula:C26H32CLN3O2
  • Compound Is Canonicalized:True
  • Exact Mass:152.045
  • Monoisotopic Mass:152.045
  • Complexity:302
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
 
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