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Home> Hot Product Listed 3   > 3-Butyl-5ξ-cholestane
30667-99-3 structure

3-Butyl-5ξ-cholestane

Iupac Name:1-methoxy-2-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene
CAS No.:30667-99-3
Molecular Weight:345.644
Molecular Formula:C30H52OSI (isomer)
Names and Identifiers
Synonyms

3-butyl-5xi-cholestane

Inchi
InChI=1S/C16H15Cl3O2/c1-20-12-9-7-11(8-10-12)15(16(17,18)19)13-5-3-4-6-14(13)21-2/h3-10,15H,1-2H3
InChkey
KNLLPAOBVIKLDE-UHFFFAOYSA-N
Canonical Smiles
COC1=CC=C(C=C1)C(C2=CC=CC=C2OC)C(Cl)(Cl)Cl
Properties
Density
1.558
Boiling Point
571.4°C at 760 mmHg
Refractive Index
1.57
Safety and Handling
Risk Statements
11-23/24/25-39/23/24/25
Safety Statements
Hazard Codes F,TRisk Statements 11-23/24/25-39/23/24/25Safety Statements 7-16-36/37-45RIDADR UN 1230 3/PG 2
Transport
UN 1230 3/PG 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

Computational chemical data
  • Molecular Weight:345.644g/mol
  • Molecular Formula:C30H52OSI
  • Compound Is Canonicalized:True
  • Exact Mass:344.014
  • Monoisotopic Mass:344.014
  • Complexity:311
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:18.5A^2
  • Heavy Atom Count:21
  • 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: AAADccB4MAAGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgIAAAAADQaAmIIyBoAABACA AiBCAAACCAAgIAAIiAAGCogMJiKFMRqAMCAkwBEIqAeAwPAOoAAAAAAIAABAAAAAABAAAAAAAAAA AA==
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