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Basic Information
CAS No.: 62018-90-0
Name: N-METHYL-N-(3-CARBOXYPROPYL)NITROSAMINE
Molecular Structure:
Molecular Structure of 62018-90-0 (N-METHYL-N-(3-CARBOXYPROPYL)NITROSAMINE)
Formula: C7H16N2O3
Molecular Weight: 176.25
Synonyms: 4-(N-(3-Hydroxypropyl)-N-nitrosoamino)-1-butanol;N-(3-Hydroxypropyl)-N-(4-hydroxybutyl)nitrosamine;4-Hydroxybutyl-(3-hydroxypropyl)-N-nitrosamin;1-BUTANOL,4-(N-(3-HYDROXYPROPYL)-N-NITROSOAMINO);4-Hydroxybutyl-(3-hydroxypropyl)-N-nitrosamine;
Density: 1.15g/cm3
Boiling Point: 394.3°C at 760 mmHg
Flash Point: 192.2°C
Safety: Mutation data reported. Many N-nitroso compounds are carcinogens. When heated to decomposition it emits toxic fumes of NOx. See also NITROSAMINES.
PSA: 73.13000
LogP: 0.12470
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Chemistry

Product Name: 4-Hydroxybutyl-(3-hydroxypropyl)-N-nitrosamine (CAS NO.62018-90-0)


Molecular Formula: C7H16N2O3
Molecular Weight: 176.25g/mol
Mol File: 62018-90-0.mol
Boiling point: 394.3 °C at 760 mmHg 
Flash Point: 192.2 °C
Density: 1.15 g/cm3
Surface Tension: 45.1 dyne/cm
Enthalpy of Vaporization: 74.49 kJ/mol
Vapour Pressure: 7.52E-08 mmHg at 25°C
XLogP3-AA: -0.1
H-Bond Donor: 2
H-Bond Acceptor: 3
Structure Descriptors of 4-Hydroxybutyl-(3-hydroxypropyl)-N-nitrosamine (CAS NO.62018-90-0):
  IUPAC Name: N-(4-hydroxybutyl)-N-(3-hydroxypropyl)nitrous amide
  Canonical SMILES: C(CCO)CN(CCCO)N=O
  InChI: InChI=1S/C7H16N2O3/c10-6-2-1-4-9(8-12)5-3-7-11/h10-11H,1-7H2 
  InChIKey: QCYLJPGUDLXUOE-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

mmo-sat 1 mg/plate

     MUREAV    Mutation Research. 68 (1979),195.

Safety Profile

Mutation data reported. Many N-nitroso compounds are carcinogens. When heated to decomposition it emits toxic fumes of NOx. See also NITROSAMINES.

Specification

 4-Hydroxybutyl-(3-hydroxypropyl)-N-nitrosamine , its CAS NO. is 62018-90-0, the synonyms are 4-(N-(3-Hydroxypropyl)-N-nitrosoamino)-1-butanol ; BRN 2082848 ; N-(3-Hydroxypropyl)-N-(4-hydroxybutyl)nitrosamine ; 1-Butanol, 4-(N-(3-hydroxypropyl)-N-nitrosoamino)- .