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16339-21-2

Basic Information
CAS No.: 16339-21-2
Name: 4-Methyl-4-(methylnitrosoamino)-2-pentanone
Molecular Structure:
Molecular Structure of 16339-21-2 (4-Methyl-4-(methylnitrosoamino)-2-pentanone)
Formula: C7H14 N2 O2
Molecular Weight: 158.2
Synonyms: 2-Pentanone,4-methyl-4-(methylnitrosamino)- (7CI,8CI)
Density: 1g/cm3
Boiling Point: 276.3°Cat760mmHg
Flash Point: 120.9°C
Safety: Moderately toxic by ingestion. Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits toxic fumes of NOx. See also N-NITROSO COMPOUNDS.
PSA: 49.74000
LogP: 1.35730
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  • 2-PENTANONE,4-METHYL-4-(N-NITROSOMETHYLAMINO)-

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    2-PENTANONE,4-METHYL-4-(N-NITROSOMETHYLAMINO)-

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    2-PENTANONE,4-METHYL-4-(N-NITROSOMETHYLAMINO)-Appearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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  • N-methyl-N-(2-methyl-4-oxopentan-2-yl)nitrous amide

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    N-methyl-N-(2-methyl-4-oxopentan-2-yl)nitrous amide

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Chemistry

Product Name: 4-Methyl-4-(N-nitrosomethylamino)-2-pentanone (CAS NO.16339-21-2)


Molecular Formula: C7H14N2O2
Molecular Weight: 158.23g/mol
Mol File: 16339-21-2.mol
Boiling point: 276.3 °C at 760 mmHg
Flash Point: 120.9 °C
Density: 1 g/cm3
Surface Tension: 32.3 dyne/cm
Enthalpy of Vaporization: 51.48 kJ/mol
Vapour Pressure: 0.00485 mmHg at 25°C
XLogP3-AA: 0.5
H-Bond Donor: 0
H-Bond Acceptor: 4
Structure Descriptors of 4-Methyl-4-(N-nitrosomethylamino)-2-pentanone (CAS NO.16339-21-2):
  IUPAC Name: N-methyl-N-(2-methyl-4-oxopentan-2-yl)nitrous amide
  Canonical SMILES: CC(=O)CC(C)(C)N(C)N=O
  InChI: InChI=1S/C7H14N2O2/c1-6(10)5-7(2,3)9(4)8-11/h5H2,1-4H3 
  InChIKey: BUFWFGAUZTUMMV-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 2100mg/kg (2100mg/kg)   Zeitschrift fuer Krebsforschung. Vol. 69, Pg. 103, 1967.

Safety Profile

Moderately toxic by ingestion. Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits toxic fumes of NOx. See also N-NITROSO COMPOUNDS.

Specification

 4-Methyl-4-(N-nitrosomethylamino)-2-pentanone, its CAS NO. is 16339-21-2, the synonyms are 2-Methylnitrosamino-2-methylpentanon(4) ; 3-04-00-00894 (Beilstein Handbook Reference) ; BRN 1765427 ; Methyl-1,1-dimethylbutanon(3)-nitrosamin ;  2-Pentanone, 4-methyl-4-(N-nitrosomethylamino)- .