(1-Acetoxypropyl)propylnitrosamine
Basic information
- CAS
53198-41-7- Standard SMILES
CCCN(N=O)C(CC)OC(C)=O- InChIKey
JATZSOMQDHRXML-UHFFFAOYSA-N- Molecular formula
- C8H16N2O3
- Average molar mass
- 188.22 g/mol
- Monoisotopic mass
- 188.11609237
Overview
structure given in first source
Names & identifiers
- Preferred name
- (1-Acetoxypropyl)propylnitrosamine
- IUPAC
- 1-[nitroso(propyl)amino]propyl acetate
- English name
- (1-acetoxypropyl)propylnitrosamine
- Molecular formula
- C8H16N2O3
- Molecular weight
- 188.22
Names & synonyms
(1-Acetoxypropyl)propylnitrosamine53198-41-7RefChem:681141-APPN1-[nitroso(propyl)amino]propyl acetate1-Acetoxy-N-nitrosodipropylamine1-(Propylnitrosamino)propyl acetateBRN 2087140N-(alpha-Acetoxy)propyl-N-n-propylnitrosamineAcetic acid, 1-(propylnitrosamino)propyl esterDIPROPYLAMINE, 1-ACETOXY-N-NITROSO-DTXSID20967707
Show more names
1-AcetoxypropylnitrosopropylamineAcetic acid 1-(nitrosopropylamino)propyl1-Propanol, 1-(nitrosopropylamino)-, 1-acetateAcetic acid 1-(nitrosopropylamino)propyl ester
Database identifiers
- CAS
53198-41-7- PubChem CID
- 40636
- DTXSID
DTXSID20967707- Nikkaji
- J1.061H
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 59 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 173
Physicochemical properties
- Boiling point
- 323.23 °C · 323.23°C (rough estimate)
- Density
- 1.1793 · 1.1793 (rough estimate)
- refractive index
- 1.45 · 1.4500 (estimate)
- pka
- -6.891 · -6.891±0.70(predicted)
- Toxicity
- 100 nmol/plate · mmo-sat 100 nmol/plate MUREAV 49,187,78
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- mmo-sat 100 nmol/plate MUREAV 49,187,78
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…