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Home> Hot Product Listed F   > F5620-0095
18402-82-9 structure

F5620-0095

Iupac Name:(E)-oct-3-en-2-one
CAS No.:18402-82-9
Molecular Weight:126.19600
Molecular Formula:C18H21N3O3 (isomer)
Names and Identifiers
Synonyms

1-methyl-2-((4-(thiophen-2-ylsulfonyl)piperazin-1-yl)methyl)-1h-benzo[d]imidazole 1-methyl-2-{[4-(thiophene-2-sulfonyl)piperazin-1-yl]methyl}-1,3-benzodiazole AKOS024268058 MCULE-3953210891 MOLPORT-009-739-705 sr-01000923965 SR-01000923965-1 ZINC44213661

Inchi
InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+
InChkey
ZCFOBLITZWHNNC-VOTSOKGWSA-N
Canonical Smiles
CCCCC=CC(=O)C
Isomers Smiles
CCCC/C=C/C(=O)C
Properties
Vapour
0.897mmHg at 25°C
Refractive Index
n20/D 1.448(lit.)
Safety and Handling
Risk Statements
R10
Safety Statements
S16
PackingGroup
III
Transport
UN 1224 3
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:126.19600g/mol
  • Molecular Formula:C18H21N3O3
  • Compound Is Canonicalized:True
  • Exact Mass:126.104
  • Monoisotopic Mass:126.104
  • Complexity:103
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1A^2
  • Heavy Atom Count:9
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAACAAAAAACI AKBSAAAAAAAgAAAICAAAAEgAAAIAAQAAAAAAgAAIAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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