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3-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-4-(1-methylethyl)-2-oxo- structure
3-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-4-(1-methylethyl)-2-oxo- structure

3-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-4-(1-methylethyl)-2-oxo-

Iupac Name:2,3-dihydroxypropyl octadecanoate
CAS No.:123-94-4
Molecular Weight:358.56
1. Names and Identifiers
1.1 Name
3-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-4-(1-methylethyl)-2-oxo-
1.2 Synonyms

3-cyano-4-isopropyl-6-methyl-2(1H)-pyridinone 4-Isopropyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile 4-isopropyl-6-methyl-3-cyano-2-pyridone 6-methyl-2-oxo-4-(propan-2-yl)-1,2-dihydropyridine-3-carbonitrile

1.3 CAS No.
123-94-4
1.4 CID
24699
1.5 Molecular Formula
C9H16N2O (isomer)
1.6 Inchi
InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3
1.7 InChkey
VBICKXHEKHSIBG-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
1.9 Isomers Smiles
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
2. Properties
3.1 Melting point
78-81 °C
3.1 Refractive index
1.469
3.1 Precise Quality
358.30800
3.1 PSA
66.76000
3.1 logP
5.14430
3. Safety and Handling
4.1 Safety Statements
24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
1
4. 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

5. Computational chemical data
  • Molecular Weight:358.56g/mol
  • Molecular Formula:C9H16N2O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:358.30830982
  • Monoisotopic Mass:358.30830982
  • Complexity:281
  • Rotatable Bond Count:20
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:66.8
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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