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Home> Encyclopedia > Hot Product Listed 5   > 5-Hepten-2-one,6-methyl-
922559-26-0 structure

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

Iupac Name:N'-(3-chloro-4-fluorophenyl)-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]oxamide
CAS No.:922559-26-0
Molecular Weight:458.962
Molecular Formula:C16H11NOS (isomer)
Names and Identifiers
Synonyms

2-Methyl-2-hepten-6-one 2-Methyl-2-heptene-6-ketone 2-Methyl-2-heptene-6-one 2-Methyl-6-oxo-2-heptene 2-Oxo-6-methylhept-5-ene 6-Methyl-5-hepten-2-ketone 6-Methyl-5-hepten-2-one 6-Methyl-5-heptene-2-one 6-Methyl-D5-hepten-2-one Methylheptenone NSC 15294 NSC 66569 Prenylacetone Sulcatone

Inchi
InChI=1S/C24H28ClFN4O2/c1-29-12-9-17-13-16(5-8-21(17)29)22(30-10-3-2-4-11-30)15-27-23(31)24(32)28-18-6-7-20(26)19(25)14-18/h5-8,13-14,22H,2-4,9-12,15H2,1H3,(H,27,31)(H,28,32)
InChkey
GVWPPXGEWUWRQV-UHFFFAOYSA-N
Canonical Smiles
CN1CCC2=C1C=CC(=C2)C(CNC(=O)C(=O)NC3=CC(=C(C=C3)F)Cl)N4CCCCC4
Properties
Density
1.79
Flash Point
304.5°C
Solubility
INSOL IN WATER; SOL IN ALL PROP WITH ALCOHOL, ETHER
Color/Form
COLORLESS LIQUID
Spectral properties
INDEX OF REFRACTION: 1.4445 @ 20 DEG C/D; SADTLER REF NUMBER: 1645 (IR, PRISM)
Safety and Handling
Fire Fighting Procedures
"ALCOHOL" FOAM.
Exposure Standards and Regulations
21 CFR 172.515; SYNTHETIC FLAVOR & ADJUVANTS USEFUL IN CITRUS, BANANA, PEAR, BERRY
21 CFR 121.1164
Computational chemical data
  • Molecular Weight:458.962g/mol
  • Molecular Formula:C16H11NOS
  • Compound Is Canonicalized:True
  • Exact Mass:458.188
  • Monoisotopic Mass:458.188
  • Complexity:662
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:64.7A^2
  • Heavy Atom Count:32
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7sQAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgBQAAAHwIQAAAADCrBmCwywIPAAACI AiVSUACCAAAhBwAIiICIZogIYCLBk7GUIAhglgDIyAcQgMAOCAACAAICAAAQAAQABAQAAAAAAAAA AA==
 
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