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Basic Information
CAS No.: 7068-83-9
Name: METHYLBUTYLNITROSAMINE
Article Data: 4
Molecular Structure:
Molecular Structure of 7068-83-9 (METHYLBUTYLNITROSAMINE)
Formula: C5H12 N2 O
Molecular Weight: 116.163
Synonyms: Butylamine,N-methyl-N-nitroso- (6CI,7CI,8CI); Methylbutylnitrosamine;N-Butyl-N-methylnitrosamine; N-Methyl-N-butylnitrosamine;N-Methyl-N-nitroso-1-butanamine; N-Methyl-N-nitrosobutylamine;N-Nitroso-N-methylbutylamine; N-Nitrosobutylmethylamine;N-Nitrosomethylbutylamine; Nitrosomethylbutylamine; n-Butylmethylnitrosamine
Density: 0.93 g/mL(lit.)
Boiling Point: 193.6°C at 760 mmHg
Flash Point: 70.9°C
Solubility: 23.23g/L(24 oC)
Hazard Symbols: T+
Risk Codes: R45; R46; R26/27/28
Safety: Poison by ingestion, inhalation, intraperitoneal, and subcutaneous routes. Questionable carcinogen with experimental carcinogenic and tumorigenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. See also NITROSAMINES.

Analytical Methods:

   

For occupational chemical analysis use OSHA: #38.

PSA: 32.67000
LogP: 1.39970
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Chemistry

Molecule structure of Butylmethylnitrosamine (CAS NO.7068-83-9) :

IUPAC Name: N-butyl-N-methylnitrous amide 
Molecular Weight: 116.16158 g/mol
Molecular Formula: C5H12N2O 
Density: 0.93 g/cm3 
Boiling Point: 193.6 °C at 760 mmHg 
Flash Point: 70.9 °C
Index of Refraction: 1.447
Molar Refractivity: 33.07 cm3
Molar Volume: 123.7 cm3
Polarizability: 13.11*10-24 cm3
Surface Tension: 30.9 dyne/cm
Enthalpy of Vaporization: 41.22 kJ/mol 
log P (octanol-water): 1.08 
Water Solubility: 2.32E+04 mg/L 
Vapor Pressure: 0.219 mm Hg 
Henry's Law Constant: 4.81E-06 atm-m3/mole 
Atmospheric OH Rate Constant: 1.47E-11 cm3/molecule-sec
XLogP3-AA: 1.4
H-Bond Acceptor: 3
Rotatable Bond Count: 3
Exact Mass: 116.094963
MonoIsotopic Mass: 116.094963
Topological Polar Surface Area: 32.7
Heavy Atom Count: 8
Complexity: 65.4
Canonical SMILES: CCCCN(C)N=O
InChI: InChI=1S/C5H12N2O/c1-3-4-5-7(2)6-8/h3-5H2,1-2H3
InChIKey of Butylmethylnitrosamine (CAS NO.7068-83-9) : PKTSCJXWLVREKX-UHFFFAOYSA-N
Storage Temp.: 2-8 °C

Toxicity Data With Reference

1.    

mmo-sat 1 mg/plate

     TCMUD8    Teratogenesis, Carcinogenesis, and Mutagenesis. 1 (1980),295.
2.    

mma-sat 10 µmol/plate

     TCMUE9    Topics in Chemical Mutagenesis. 1 (1984),13.
3.    

mma-esc 100 µmol/L

     MUREAV    Mutation Research. 26 (1974),361.
4.    

pic-esc 100 mg/L

     TCMUE9    Topics in Chemical Mutagenesis. 1 (1984),91.
5.    

orl-rat LD50:130 mg/kg

     BJIMAG    British Journal of Industrial Medicine. 19 (1962),276.
6.    

ihl-rat LD50:90 mg/kg

     ZEKBAI    Zeitschrift fuer Krebsforschung. 71 (1968),135.
7.    

ipr-rat LD50:120 mg/kg

     BIJOAK    Biochemical Journal. 85 (1962),72.
8.    

scu-rat LD50:90 mg/kg

     ZEKBAI    Zeitschrift fuer Krebsforschung. 71 (1968),135.
9.    

orl-mus LD50:25 mg/kg

     85DUA4    Chemical Tumour Problems Nakahara, W., ed.,Tokyo, Japan.: Japanese Society for the Promotion of Science,1970,129.
10.    

scu-mus LD50:10 mg/kg

     85DUA4    Chemical Tumour Problems Nakahara, W., ed.,Tokyo, Japan.: Japanese Society for the Promotion of Science,1970,129.

Consensus Reports

EPA Genetic Toxicology Program.

Safety Profile

Poison by ingestion, inhalation, intraperitoneal, and subcutaneous routes. Questionable carcinogen with experimental carcinogenic and tumorigenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. See also NITROSAMINES.

 

 

Analytical Methods:
For occupational chemical analysis use OSHA: #38.
Hazard Codes: VeryT+
Risk Statements: 45-46-26/27/28
R45:May cause cancer. 
R46:May cause heritable genetic damage. 
R26/27/28:Very toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 53-23-36/37/39-45 
S53:Avoid exposure - obtain special instructions before use. 
S23:Do not breathe vapour. 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection. 
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: UN 2810 6.1/PG 2
WGK Germany: 3
RTECS: EO5425000

Analytical Methods

For occupational chemical analysis use OSHA: #38.

Specification

 Butylmethylnitrosamine (CAS NO.7068-83-9) is also called 4-04-00-03389 (Beilstein Handbook Reference) ; BRN 1701369 ; Butanamine, N-methyl-N-nitroso- ; CCRIS 1122 ; MBNA ; Methyl-butyl-nitrosamin ; Methyl-butyl-nitrosamin [German] ; Methyl-n-butylnitrosamine ; Methylbutylnitrosamine ; Methylbutylnitrosoamine ; N-Butyl-N-methylnitrosamine ; N-Methyl-N-nitrosobutylamine ; N-Nitroso-N-methyl-N-n-butylamine ; N-Nitroso-n-butylmethylamine ; N-Nitrosomethyl-N-butylamine ; NMBA ; Nitrosomethyl-n-butylamine .