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Home> Hot Product Listed S   > STL083025
111128-27-9 structure

STL083025

Iupac Name:(2Z,8E,10E,14S)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol
CAS No.:111128-27-9
Molecular Weight:258.361
Molecular Formula:C13H17CLN2O3 (isomer)
Names and Identifiers
Synonyms

AKOS005714111 BG01403115 F3222-3814 HTS014764 MCULE-9059758078 MOLPORT-010-844-955 n-(2,6-dimethylphenyl)-5-methyl-1-((5-methyl-2-(o-tolyl)oxazol-4-yl)methyl)-1h-1,2,3-triazole-4-carboxamide n-(2,6-dimethylphenyl)-5-methyl-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,2,3-triazole-4-carboxamide n-(2,6-dimethylphenyl)-5-methyl-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-1h-1,2,3-triazole-4-carboxamide ZINC57511200

Inchi
InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,17-19H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11-/t17-/m0/s1
InChkey
UPXPHJXYZGEBCW-PFTJZPSUSA-N
Canonical Smiles
CCCC(CCC=CC=CC#CC#CC=CCO)O
Isomers Smiles
CCCC(CC/C=C/C=C/C#CC#C/C=C\CO)O
Properties
Vapour
2.42E-10mmHg at 25°C
Refractive Index
1.547
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:258.361g/mol
  • Molecular Formula:C13H17CLN2O3
  • Compound Is Canonicalized:True
  • Exact Mass:258.162
  • Monoisotopic Mass:258.162
  • Complexity:429
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.5A^2
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:3
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgDA ECBCAAAAAAAgAAAICAAAAAgIFAIAAQAAUAAEgAAIkAMAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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