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Home> Hot Product Listed T   > T6752423
488-10-8 structure

T6752423

Iupac Name:3-methyl-2-pent-2-enylcyclopent-2-en-1-one
CAS No.:488-10-8
Molecular Weight:164.248
Molecular Formula:C14H9CLN4O2 (isomer)
Names and Identifiers
Synonyms

1-[(3,4-dimethoxyphenyl)carbamoyl]ethyl 2-(pyridin-2-yl)-1,3-thiazole-4-carboxylate MCULE-3056616478 MOLPORT-009-117-680 Z979409170

Inchi
InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3
InChkey
XMLSXPIVAXONDL-UHFFFAOYSA-N
Canonical Smiles
CCC=CCC1=C(CCC1=O)C
Isomers Smiles
CC/C=C\CC1=C(CCC1=O)C
Properties
Melting Point
203 - 205
Vapour
0.0567mmHg at 25°C
Refractive Index
1.498
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S37/39
HazardClass
4.1
PackingGroup
II; III
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 10_100 view >
Registered companies:
Registrant / Supplier details Latest dossier received
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:164.248g/mol
  • Molecular Formula:C14H9CLN4O2
  • Compound Is Canonicalized:True
  • Exact Mass:164.12
  • Monoisotopic Mass:164.12
  • Complexity:233
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1A^2
  • Heavy Atom Count:12
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceBwIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADASAgAACAAAAAACI AqBSAAAAAAAgAAAICAEAAEgAABIAAQAAAAAAgAAIAQMIgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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