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76014-81-8

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Basic Information
CAS No.: 76014-81-8
Name: 4-(METHYLNITROSAMINO)-1-(3-PYRIDYL)-1-BUTANOL
Article Data: 3
Molecular Structure:
Molecular Structure of 76014-81-8 (4-(METHYLNITROSAMINO)-1-(3-PYRIDYL)-1-BUTANOL)
Formula: C10H15 N3 O2
Molecular Weight: 209.248
Synonyms: (?à)-NNAL;4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol;4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)butan-1-ol; NNAL; Racemic4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol; Racemic NNAL
Density: 1.16g/cm3
Boiling Point: 430.2°C at 760 mmHg
Flash Point: 214°C
Hazard Symbols: F,T
Risk Codes: 11-23/24/25-39/23/24/25
Safety: Questionable carcinogen with carcinogenic and neoplastic data. When heated to decomposition it emits toxic vapors of NOx.
PSA: 65.79000
LogP: 1.50840
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Chemistry

The Molecular Structure of  4-(Methylnitrosoamino)-1-(3-pyridyl)-1-butanol (CAS NO.76014-81-8):

Molecular Formula: C10H15N3O2
Molecular Weight:209.245000 g/mol
IUPAC: N-(4-hydroxy-4-pyridin-3-ylbutyl)-N-methylnitrous amide
Index of Refraction: 1.557
Molar Refractivity: 57.66cm3
Molar Volume: 178.9cm3
Surface Tension: 44.8 dyne/cm
Density: 1.16 g/cm3
Flash Point: 214 °C
Enthalpy of Vaporization: 72.27 kJ/mol
Boiling Point: 430.2 °C at 760 mmHg
Vapour Pressure: 3.64E-08 mmHg at 25°C 
Storage temp: 2-8°C
Product Categories: Nicotine Derivatives;Heterocycles;Metabolites & Impurities 
InChI
InChI=1/C10H15N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3
Smiles
c1(cnccc1)[C@@H](CCCN(C)N=O)O

Uses

 4-(Methylnitrosoamino)-1-(3-pyridyl)-1-butanol (CAS NO.76014-81-8) can be used as a metabolite of NNK (Cat. #M325750), a tobacco-specific nitrosamine .

Safety Profile

Questionable carcinogen with carcinogenic and neoplastic data. When heated to decomposition it emits toxic vapors of NOx.

Specification

 4-(Methylnitrosoamino)-1-(3-pyridyl)-1-butanol (CAS NO.76014-81-8) is also called as CCRIS 3049 ; alpha-(3-(Methylnitrosoamino)propyl)-3-pyridinemethanol ; 3-Pyridinemethanol, alpha-(3-(methylnitrosoamino)propyl)- .