Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >
MCULE-4222432850 structure
MCULE-4222432850 structure

MCULE-4222432850

Iupac Name:1-ethoxyoctadec-9-ene
CAS No.:58257-65-1
Molecular Weight:296.5
1. Names and Identifiers
1.1 Name
MCULE-4222432850
1.2 CAS No.
58257-65-1
1.3 CID
54539785
1.4 Molecular Formula
C23H18CLF3N2O (isomer)
1.5 Inchi
InChI=1S/C20H40O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-4-2/h11-12H,3-10,13-20H2,1-2H3
1.6 InChkey
MXBXHKKEBPRKGG-UHFFFAOYSA-N
1.7 Canonical Smiles
CCCCCCCCC=CCCCCCCCCOCC
1.8 Isomers Smiles
CCCCCCCCC=CCCCCCCCCOCC
2. 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

3. Computational chemical data
  • Molecular Weight:296.5g/mol
  • Molecular Formula:C23H18CLF3N2O
  • Compound Is Canonicalized:True
  • XLogP3-AA:8.3
  • Exact Mass:296.307915895
  • Monoisotopic Mass:296.307915895
  • Complexity:198
  • Rotatable Bond Count:17
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:9.2
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:1
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1