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76014-80-7

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Basic Information
CAS No.: 76014-80-7
Name: 4-oxo-4-(3-pyridinebutanal)
Article Data: 8
Molecular Structure:
Molecular Structure of 76014-80-7 (4-oxo-4-(3-pyridinebutanal))
Formula: C9H9 N O2
Molecular Weight: 163.176
Synonyms: 4-Oxo-1-(3-pyridyl)-1-butanone;4-Oxo-4-(3-pyridyl)butanal
Density: 1.129g/cm3
Boiling Point: 327.8°C at 760 mmHg
Flash Point: 156.4°C
Safety: Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.
PSA: 47.03000
LogP: 1.24340
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Chemistry

Product Name: 4-Oxo-4-(3-pyridyl)butanal (CAS NO.76014-80-7)


Molecular Formula: C9H9NO2
Molecular Weight: 163.1733 g/mol
Mol File: 76014-80-7.mol
Appearance: Yellow Oil
Boiling point: 327.8 °C at 760 mmHg
Flash Point: 156.4 °C
Density: 1.129 g/cm3
Surface Tension: 45.3 dyne/cm
Enthalpy of Vaporization: 57.01 kJ/mol
Vapour Pressure: 0.000198 mmHg at 25°C
XLogP3-AA: -0.2
H-Bond Donor: 0
H-Bond Acceptor: 3
Product Categories: Various Metabolites and Impurities; Metabolites; Nicotine Derivatives

Uses

4-Oxo-4-(3-pyridyl)butanal (CAS NO.76014-80-7) is a metabolite of the tobacco-specific nitrosamine.

Toxicity Data With Reference

1.    

dnd-rat-lvr 1 mmol/L

     CRNGDP    Carcinogenesis. 13 (1992),1447.
2.    

uns-ham-lng 500 µmol/L

     MUREAV    Mutation Research. 240 (1990),25.

Safety Profile

Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.

Specification

 4-Oxo-4-(3-pyridyl)butanal ,its CAS NO. is 76014-80-7,the synonyms is 4-Oxo-4-(3-pyridinebutanal) ; BRN 0907964 ; gamma-Oxo-3-pyridinebutanal ; 3-Pyridinebutanal, gamma-oxo- .