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Home> Encyclopedia > Hot Product Listed 2   > 2-Butenoic acid,4-(4-octadecylphenyl)-4-oxo-
68527-84-4 structure

2-Butenoic acid,4-(4-octadecylphenyl)-4-oxo-

Iupac Name:ethyl-dimethyl-tetradecylazanium;bromide
CAS No.:68527-84-4
Molecular Weight:350.429
Molecular Formula:C29H25N3O7 (isomer)
Names and Identifiers
Synonyms

3-(4-OCTADECYL)-BENZOYLACRYLIC ACID 3-(4-Octadecylbenzoyl)acrylicacid 4-(4-octadecylphenyl)-4-oxo-2-Butenoic acid 4-(4-OCTADECYLPHENYL)-4-OXOBUTENOIC ACID OBAA

Inchi
InChI=1S/C18H40N.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19(3,4)6-2;/h5-18H2,1-4H3;1H/q+1;/p-1
InChkey
ZDAHQDGJYAANRH-UHFFFAOYSA-M
Canonical Smiles
CCCCCCCCCCCCCC[N+](C)(C)CC.[Br-]
Properties
Appearance
white to tan
Flash Point
138.2 °C
Solubility
at 25 deg C (mg/L): 1.38e-005
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:350.429g/mol
  • Molecular Formula:C29H25N3O7
  • Compound Is Canonicalized:True
  • Exact Mass:349.234
  • Monoisotopic Mass:349.234
  • Complexity:175
  • Rotatable Bond Count:14
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:0A^2
  • Heavy Atom Count:20
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADcfB6AAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAACADBAAQCAAMAAAAA AAAAAAAAAAAAAAAAAAAIAAAAAAIAgAAEAAAAAACAAAEQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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