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| CAS No.: | 66017-91-2 |
|---|---|
| Name: | N-NITROSO-N-(ACETOXYMETHYL)PROPYLAMINE |
| Molecular Structure: | |
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| Formula: | C6H12N2O3 |
| Molecular Weight: | 160.173 |
| Synonyms: | N-Acetoxymethyl-N-nitrosopropylamin;N-n-Propyl-N-(acetoxymethyl)nitrosamin;(Nitrosopropylamino)methyl acetate;Propylnitrosaminomethyl acetate;Acetoxymethylpropylnitrosamine;Propyl acetoxymethylnitrosamine;Acetic acid,propylnitrosaminomethyl ester;(1-acetoxypropyl)propylnitrosamine;N-Propyl-N-(acetoxymethyl)nitrosamine;N-(Acetoxy)methyl-N-n-propylnitrosamine; |
| Density: | 1.11g/cm3 |
| Boiling Point: | 267.5°C at 760 mmHg |
| Flash Point: | 115.6°C |
| Safety: | Moderately toxic by ingestion. Questionable carcinogen with experimental carcinogenic and tumorigenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. See also N-NITROSO COMPOUNDS. |
| PSA: | 58.97000 |
| LogP: | 0.90040 |
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Chemistry
Molecule structure of Propylnitrosaminomethyl acetate (CAS NO.66017-91-2):
IUPAC Name: [Nitroso(propyl)amino]methyl acetate
Molecular Weight: 160.17108 g/mol
Molecular Formula: C6H12N2O3
Density: 1.11 g/cm3
Boiling Point: 267.5 °C at 760 mmHg
Flash Point: 115.6 °C
Index of Refraction: 1.467
Molar Refractivity: 39.92 cm3
Molar Volume: 143.8 cm3
Polarizability: 15.82×10-24 cm3
Surface Tension: 37.2 dyne/cm
Enthalpy of Vaporization: 50.55 kJ/mol
Vapour Pressure: 0.00814 mmHg at 25 °C
XLogP3-AA: 1.1
H-Bond Acceptor: 5
Rotatable Bond Count: 5
Exact Mass: 160.084792
MonoIsotopic Mass: 160.084792
Topological Polar Surface Area: 59
Heavy Atom Count: 11
Complexity: 138
Canonical SMILES: CCCN(COC(=O)C)N=O
InChI: InChI=1S/C6H12N2O3/c1-3-4-8(7-10)5-11-6(2)9/h3-5H2,1-2H3
InChIKey of Propylnitrosaminomethyl acetate (CAS NO.66017-91-2): UNJDFDOOIZHAPH-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | mmo-esc 1 µmol/plate | GANNA2 Gann. Japanese Journal of Cancer Research. 71 (1980),124. | ||
| 2. | dns-rat:oth 10 µmol/L | CBINA8 Chemico-Biological Interactions. 53 (1985),99. | ||
| 3. | orl-rat LD50:1000 mg/kg | ZKKOBW Zeitschrift fuer Krebsforschung und Klinische Onkologie. 91 (1978),317. |
Safety Profile
Moderately toxic by ingestion. Questionable carcinogen with experimental carcinogenic and tumorigenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. See also N-NITROSO COMPOUNDS.
Specification
Propylnitrosaminomethyl acetate (CAS NO.66017-91-2) is also named as (Nitrosopropylamino)methyl acetate ; Acetic acid, (nitrosopropylamino)methyl ester ; Acetoxymethylpropylnitrosamine ; BRN 2247862 ; CCRIS 537 ; Methanol, (nitrosopropylamino)-, acetate (ester) ; N-(Acetoxy)methyl-N-n-propylnitrosamine ; N-Nitroso-N-(1-acetoxymethyl)propyl amine ; N-Nitroso-N-(acetoxy)methyl-N-n-propylamine ; N-Propyl-N-(acetoxymethyl)nitrosamine ; PAMN ; Propyl acetoxymethylnitrosamine ; Propylamine, N-(1-acetoxymethyl)-N-nitroso- .