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Acetic acid, [(5-cyano-2,6-diphenyl-4-pyrimidinyl)thio]-, methyl ester structure
Acetic acid, [(5-cyano-2,6-diphenyl-4-pyrimidinyl)thio]-, methyl ester structure

Acetic acid, [(5-cyano-2,6-diphenyl-4-pyrimidinyl)thio]-, methyl ester

Iupac Name:3-methyl-2-pent-2-enylcyclopent-2-en-1-one
CAS No.:488-10-8
Molecular Weight:164.248
1. Names and Identifiers
1.1 Name
Acetic acid, [(5-cyano-2,6-diphenyl-4-pyrimidinyl)thio]-, methyl ester
1.2 CAS No.
488-10-8
1.3 CID
1549018
1.4 Molecular Formula
C16H20O3 (isomer)
1.5 Inchi
InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4-
1.6 InChkey
XMLSXPIVAXONDL-PLNGDYQASA-N
1.7 Canonical Smiles
CCC=CCC1=C(CCC1=O)C
1.8 Isomers Smiles
CC/C=C\CC1=C(CCC1=O)C
2. 3D Conformer
3. Properties
3.1 Melting Point
203 - 205
3.2 Vapour
0.0567mmHg at 25°C
3.3 Refractive Index
1.498
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S26;S37/39
4.3 HazardClass
4.1
4.4 PackingGroup
II; III
5. 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

6. Computational chemical data
  • Molecular Weight:164.248g/mol
  • Molecular Formula:C16H20O3
  • 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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