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85502-23-4

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Basic Information
CAS No.: 85502-23-4
Name: 3-methylnitrosaminopropionaldehyde
Molecular Structure:
Molecular Structure of 85502-23-4 (3-methylnitrosaminopropionaldehyde)
Formula: C4H8N2O2
Molecular Weight: 116.12
Synonyms: 3-(Methylnitrosamino)propionaldehyde;Propanal, 3-(methylnitrosoamino)-;3-(Methylnitrosoamino)propanal;3-Methylnitrosaminopropionaldehyde;N-Methyl-N-(3-oxopropyl)nitrous amide;3-(N-Nitrosomethylamino)propionaldehyde;CCRIS 4384;
Density: 1.09 g/cm3
Boiling Point: 257.1 °C at 760 mmHg
Flash Point: 109.3 °C
PSA: 49.74000
LogP: 0.18860
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Consensus Reports

IARC Cancer Review: Group 3 IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 ,1987,p. 56.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal No Adequate Data IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 37 ,1985,p. 263.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human No Adequate Data IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 37 ,1985,p. 263.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) .

Specification

The 3-Methylnitrosaminopropionaldehyde with CAS registry number of 85502-23-4 is also known as Propanal, 3-(methylnitrosoamino)-. The IUPAC name is N-Methyl-N-(3-oxopropyl)nitrous amide. It belongs to classification codes of Mutation Data; Tumor Data. In addition, the formula is C4H8N2O2 and the molecular weight is 116.12.

Physical properties about 3-Methylnitrosaminopropionaldehyde are: (1)ACD/LogP: -0.70; (2)ACD/LogD (pH 5.5): -0.7; (3)ACD/LogD (pH 7.4): -0.7; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 9.86; (7)ACD/KOC (pH 7.4): 9.86; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.469; (11)Molar Refractivity: 29.5 cm3; (12)Molar Volume: 105.7 cm3; (13)Surface Tension: 40.2 dyne/cm; (14)Density: 1.09 g/cm3; (15)Flash Point: 109.3 °C; (16)Enthalpy of Vaporization: 49.46 kJ/mol; (17)Boiling Point: 257.1 °C at 760 mmHg; (18)Vapour Pressure: 0.0149 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CN(CCC=O)N=O
2. InChI: InChI=1S/C4H8N2O2/c1-6(5-8)3-2-4-7/h4H,2-3H2,1H3
3. InChIKey: CQGSPCLZUXSVHE-UHFFFAOYSA-N