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Home> Hot Product Listed Z   > ZINC16578569
15890-36-5 structure

ZINC16578569

Iupac Name:4-propan-2-ylcyclohexan-1-ol
CAS No.:15890-36-5
Molecular Weight:0
Molecular Formula:C8H10N2O2 (isomer)
Names and Identifiers
Synonyms

(4-methylphenyl)-n-(4-pyridylmethyl)methanesulfonamide AKOS000379015 AMBCB9078533 MOLPORT-006-802-608

Inchi
InChI=1S/C9H18O/c1-7(2)8-3-5-9(10)6-4-8/h7-10H,3-6H2,1-2H3
InChkey
DKKRDMLKVSKFMJ-UHFFFAOYSA-N
Canonical Smiles
CC(C)C1CCC(CC1)O
Properties
Melting Point
6°C(lit.)
Vapour
0.068mmHg at 25°C
Refractive Index
1.4640 to 1.4680
Safety and Handling
Safety Statements
Moderately toxic by ingestion. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes.
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:0g/mol
  • Molecular Formula:C8H10N2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.6
  • Exact Mass:142.136
  • Monoisotopic Mass:142.136
  • Complexity:90.9
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:20.2A^2
  • Heavy Atom Count:10
  • 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:1
  • CACTVS Substructure Key Fingerprint: AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADRSggAICAAAAAgAA AAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwNAOgAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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