Basic information
- CAS
61734-89-2- Standard SMILES
CCCCN(CCC(C)=O)N=O- InChIKey
YZNDPHYLLZSGTF-UHFFFAOYSA-N- Molecular formula
- C8H16N2O2
- Average molar mass
- 172.22 g/mol
- Monoisotopic mass
- 172.12117776
Names & identifiers
- Preferred name
- N-Butyl-N-(3-oxobutyl)nitrosamine
- IUPAC
- N-butyl-N-(3-oxobutyl)nitrous amide
- English name
- 4-(Butylnitrosoamino)-2-butanone
- Molecular formula
- C8H16N2O2
- Molecular weight
- 172.22
Names & synonyms
N-Butyl-N-(3-oxobutyl)nitrosamine61734-89-24-(Butylnitrosoamino)-2-butanoneN-butyl-N-(3-oxobutyl)nitrous amideCCRIS 844N-Nitroso-N-(2-oxobutyl)butylamineBRN 22464192-BUTANONE, 4-(BUTYLNITROSAMINO)-DTXSID30977317DB-31586574778-66-874778-85-1
Show more names
2-Butanone, 4-(butylnitrosoamino)-
Database identifiers
- CAS
61734-89-2- PubChem CID
- 43768
- DTXSID
DTXSID30977317- Nikkaji
- J70.072J
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 148
Physicochemical properties
- Boiling point
- 302.55 °C · 302.55°C (rough estimate)
- Density
- 1.1083 · 1.1083 (rough estimate)
- refractive index
- 1.45 · 1.4500 (estimate)
- pka
- -4.12 · -4.12±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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