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Cyclohexanone,2-[(1S)-1-methyl-2-propen-1-yl]-, (2R)- structure
Cyclohexanone,2-[(1S)-1-methyl-2-propen-1-yl]-, (2R)- structure

Cyclohexanone,2-[(1S)-1-methyl-2-propen-1-yl]-, (2R)-

Iupac Name:1-pyrazin-2-ylethanone
CAS No.:22047-25-2
Molecular Weight:122.12464
1. Names and Identifiers
1.1 Name
Cyclohexanone,2-[(1S)-1-methyl-2-propen-1-yl]-, (2R)-
1.2 Synonyms

Cyclohexanone,2-[(1S)-1-methyl-2-propenyl]-, (2R)- (9CI)

1.3 CAS No.
22047-25-2
1.4 CID
30914
1.5 Molecular Formula
C10H15NO2 (isomer)
1.6 Inchi
InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
1.7 InChkey
DBZAKQWXICEWNW-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(=O)C1=NC=CN=C1
1.9 Isomers Smiles
CC(=O)C1=NC=CN=C1
2. 3D Conformer
3. Properties
3.1 Melting Point
75-78℃
3.2 Boiling Point
424.2±40.0 °C(Predicted)
3.3 Vapour
0.095mmHg at 25°C
3.4 Refractive Index
1.518
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S24/25
4.3 HazardClass
IRRITANT
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:122.12464g/mol
  • Molecular Formula:C10H15NO2
  • XLogP3-AA:0.2
  • Exact Mass:122.048013
  • Monoisotopic Mass:122.048013
  • Complexity:114
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:42.8
  • Heavy Atom Count:9
  • 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
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