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2504-18-9

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Basic Information
CAS No.: 2504-18-9
Name: tert-butylmethylnitrosamine
Article Data: 5
Molecular Structure:
Molecular Structure of 2504-18-9 (tert-butylmethylnitrosamine)
Formula: C15H24 O2
Molecular Weight: 116.19
Synonyms: 2H-3,9a-Methano-1-benzoxepin-9-methanol,3,4,5,5a,6,7-hexahydro-2,2,5a-trimethyl-, [3R-(3a,5aa,9aa)]-; (+)-Dehydrobaimuxinol;Dehydrobaimuxinol
Density: 0.91g/cm3
Melting Point: 22-23 °C
Boiling Point: 177.3°Cat760mmHg
Flash Point: 61°C
Safety: Moderately toxic by intraperitoneal and subcutaneous routes. Many nitrosamines are carcinogens. When heated to decomposition it emits toxic fumes of NOx. See also NITROSAMINES.
PSA: 32.67000
LogP: 1.39810
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Chemistry

Molecule structure of Methyl-tert-butylnitrosamine (CAS NO.2504-18-9):

IUPAC Name: N-tert-Butyl-N-methylnitrous amide 
Molecular Weight: 116.16158 g/mol
Molecular Formula: C5H12N2O 
Density: 0.91 g/cm3 
Boiling Point: 177.3 °C at 760 mmHg 
Flash Point: 61 °C
Index of Refraction: 1.435
Molar Refractivity: 33.23 cm3
Molar Volume: 127.3 cm3
Polarizability: 13.17×10-24 cm3
Surface Tension: 27.5 dyne/cm 
Enthalpy of Vaporization: 39.66 kJ/mol
Vapour Pressure: 1.41 mmHg at 25 °C
XLogP3: 0.8
H-Bond Acceptor: 3
Rotatable Bond Count: 1
Exact Mass: 116.094963
MonoIsotopic Mass: 116.094963
Topological Polar Surface Area: 32.7
Heavy Atom Count: 8
Complexity: 84.9
Canonical SMILES: CC(C)(C)N(C)N=O
InChI: InChI=1S/C5H12N2O/c1-5(2,3)7(4)6-8/h1-4H3
InChIKey of Methyl-tert-butylnitrosamine (CAS NO.2504-18-9): YDNOESAJRGHRAE-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

ipr-rat LD50:700 mg/kg

     BJIMAG    British Journal of Industrial Medicine. 19 (1962),276.
2.    

scu-rat LD50:630 mg/kg

     ZKKOBW    Zeitschrift fuer Krebsforschung und Klinische Onkologie. 80 (1973),17.

Safety Profile

Moderately toxic by intraperitoneal and subcutaneous routes. Many nitrosamines are carcinogens. When heated to decomposition it emits toxic fumes of NOx. See also NITROSAMINES.

Specification

 Methyl-tert-butylnitrosamine (CAS NO.2504-18-9) is also named as tert-Butylmethylnitrosamine ; BRN 1922546 ; CCRIS 3218 ; Methyl(T-butyl)nitrosamine ; Methyl-t-butylnitrosamine ; t-Butylamine, N-methyl-N-nitroso- .