4-Methyl-4-(methylnitrosoamino)-2-pentanone
Basic information
- CAS
16339-21-2- Standard SMILES
CC(=O)CC(C)(C)N(C)N=O- InChIKey
BUFWFGAUZTUMMV-UHFFFAOYSA-N- Molecular formula
- C7H14N2O2
- Average molar mass
- 158.2 g/mol
- Monoisotopic mass
- 158.10552769
Names & identifiers
- Preferred name
- 4-Methyl-4-(methylnitrosoamino)-2-pentanone
- IUPAC
- N-methyl-N-(2-methyl-4-oxopentan-2-yl)nitrous amide
- English name
- 4-Methyl-4-(methylnitrosoamino)-2-pentanone
- Molecular formula
- C7H14N2O2
- Molecular weight
- 158.2
Names & synonyms
16339-21-24-Methyl-4-(methylnitrosoamino)-2-pentanone2-Pentanone, 4-methyl-4-(N-nitrosomethylamino)-DTXSID70167578RefChem:1071106DTXCID8090069N-methyl-N-(2-methyl-4-oxopentan-2-yl)nitrous amideBRN 17654274-Methyl-4-(N-nitrosomethylamino)-2-pentanone4-methyl-4-[methyl(nitroso)amino]pentan-2-one2-Methylnitrosamino-2-methylpentanon(4) [German]Methyl-1,1-dimethylbutanon(3)-nitrosamin [German]
Show more names
2-Pentanone, 4-methyl-4-(methylnitrosoamino)-N-Nitroso-beta-Methylaminoisobutyl Methyl Ketone
2-Methylnitrosamino-2-methylpentanon(4)Methyl-1,1-dimethylbutanon(3)-nitrosamin3-04-00-00894 (Beilstein Handbook Reference)CHEMBL164064SCHEMBL6205775AKOS006274057
Database identifiers
- CAS
16339-21-2- PubChem CID
- 85370
- DTXSID
DTXSID70167578- ChEMBL
CHEMBL164064- Nikkaji
- J34.531H
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 166
Physicochemical properties
- Boiling point
- 283.28 °C · 283.28°C (rough estimate)
- Density
- 1.1414 · 1.1414 (rough estimate)
- refractive index
- 1.45 · 1.4500 (estimate)
- pka
- -3.87 · -3.87±0.70(Predicted)
- EWG's Food Scores
- 1 · 1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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