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Home> Hot Product Listed 4   > 4-(2,6-dimethylmorpholin-4-yl)cyclohexanone
2598-29-0 structure

4-(2,6-dimethylmorpholin-4-yl)cyclohexanone

Iupac Name:quinolin-8-yl acetate
CAS No.:2598-29-0
Molecular Weight:187.198
Molecular Formula:C12H12N4O4S (isomer)
Names and Identifiers
Synonyms

AKOS015995772 SCHEMBL17128353 ZINC36532670

Inchi
InChI=1S/C11H9NO2/c1-8(13)14-10-6-2-4-9-5-3-7-12-11(9)10/h2-7H,1H3
InChkey
MZPCTRNDYNHZQE-UHFFFAOYSA-N
Canonical Smiles
CC(=O)OC1=CC=CC2=C1N=CC=C2
Properties
Melting Point
56-57℃
Vapour
0.000294mmHg at 25°C
Refractive Index
1.609
Safety and Handling
Risk Statements
36/37/38
Safety Statements
S22;S24/25
Reach Info
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:187.198g/mol
  • Molecular Formula:C12H12N4O4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:2
  • Exact Mass:187.063
  • Monoisotopic Mass:187.063
  • Complexity:217
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:39.2A^2
  • Heavy Atom Count:14
  • 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: AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgAAAAAADAzBngQ+zvIIFACo AzT3TASCiCAxYiAI2CA/bJgOJuLEsZuHOijkwBHY6AeQwLAOAAABAAACEAAAAAIAAAQgAAAAAAAA AA==
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