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Home> Encyclopedia > Hot Product Listed 5   > 5-Hepten-2-one,3-ethyl-6-methyl-
82104-74-3 structure

5-Hepten-2-one,3-ethyl-6-methyl-

Iupac Name:1-oxo-3H-2-benzofuran-5-carbonitrile
CAS No.:82104-74-3
Molecular Weight:159.144
Molecular Formula:C22H12O3 (isomer)
Names and Identifiers
Synonyms

3-ethyl-6-methyl-5-hepten-2-one 5-hepten-2-one, 3-ethyl-6-methyl- AC1Q5CA3 OR130575

Inchi
InChI=1S/C9H5NO2/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3H,5H2
InChkey
XEEGWTLAFIZLSF-UHFFFAOYSA-N
Canonical Smiles
C1C2=C(C=CC(=C2)C#N)C(=O)O1
Properties
Density
1.64
Melting Point
202-204℃
Refractive Index
1.606
Flash Point
538.1°C
HS Code
2932999099
Safety and Handling
Risk Statements
R20/21/22
Safety Statements
S36/37
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:159.144g/mol
  • Molecular Formula:C22H12O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.5
  • Exact Mass:159.032
  • Monoisotopic Mass:159.032
  • Complexity:253
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:50.1A^2
  • Heavy Atom Count:12
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcYByMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAHgAAAAAADAChmAIwCIAABACY BiDSCAAiAAAkAAAIiAEACMgIpjKANRiCMQAkwAEIqY+KyPCOwAACAAAQAACAAAQAACAAAAAAAAAA AA==
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