N-Nitrosodibutylamine - ≥95% , CAS No.924-16-3

CAS: 924-16-3 Cat. No.: N118696 Molecular Weight: 158.24 Beilstein Registry Number: 4(3)305 EC Number: 213-101-1

GRADE & PURITY ≥95%

Synonyms

InChI=1/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H | NCGC00259883-01 | Nitrosodibutylamine | CAS-924-16-3 | NDBA | Di-N-butylnitrosoamine | N-Nitroso-di-n-butylamine | N-NITROSODI-N-BUTYLAMINE | N-NITROSO-DI-N-BUTYLAMINE-D18 | CCRIS 217 | NCGC00254330-

Storage

Room temperature,Argon charged,Desiccated,Cool

Shipped In

Normal

Overview

N-Nitrosodi-n-butylamine solution may be used as an analytical reference standard for the quantification of low-molecular-weight N-nitrosamines in various pharmaceutical samples using liquid chromatography-high resolution mass spectrometry (LC-HRMS).

Specifications

Synonyms

InChI=1/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2, 1-2H | NCGC00259883-01 | Nitrosodibutylamine | CAS-924-16-3 | NDBA | Di-N-butylnitrosoamine | N-Nitroso-di-n-butylamine | N-NITROSODI-N-BUTYLAMINE | N-NITROSO-DI-N-BUTYLAMINE-D18 | CCRIS 217 | NCGC00254330-

Specifications & Purity

≥95%

Storage

Room temperature, Argon charged, Desiccated, Cool

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488181862
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181862
• Canonical Smiles: CCCCN(CCCC)N=O
• IUPAC Name: N,N-dibutylnitrous amide
• InChIKey: YGJHZCLPZAZIHH-UHFFFAOYSA-N
• INCHI: 1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3
• Isomeric SMILES: CCCCN(CCCC)N=O
• RTECS: EJ4025000
• UN Number: 3082
• Packing Group: III
• Molecular Weight: 158.24
• Beilstein: 4(3)305
• Reaxy-Rn: 1760378
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1760378&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Organic nitroso compounds

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Organic nitroso compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic N-nitroso compounds
• Alternative Parents: Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organic n-nitroso compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic n-nitroso compounds. These are organic compounds containing a n-nitroso group -NN=O.
• External Descriptors: nitroso compound

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light & air sensitive
• Refractive Index: 1.45
• Boil Point(°C): 237°C
• Molecular Weight: 158.240 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 158.142 Da
• Monoisotopic Mass: 158.142 Da
• Topological Polar Surface Area: 32.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 88.100
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Guohong Yao, Fenfang Li, Shengyi Dong.  (2023)  Solvent-free bulk soft material with low-temperature tolerance: Transparency, flexibility, stretchability, and adhesion.  CHEMICAL ENGINEERING SCIENCE,      [PMID:] [10.1016/j.ces.2023.119164]

2. Li Gao, Huiying Zuo, Aikun Han, Yaming Sun, Xue Ma, Lijun He, Wenjie Zhao.  (2022)  Chromatographic Regulation by the Building Blocks for Triazine Polymer-Based Core–Shell Stationary Phases.  ACS Applied Polymer Materials,      [PMID:] [10.1021/acsapm.2c00939]

3. Sisi Liu, Shibao Chen, Xiaohao Li, Yubo Yue, Jinling Li, Paul N. Williams, Zhanyun Wang, Cailin Li, Yuanyuan Yang, Guang-Guo Ying, Chang-Er Chen.  (2021)  Development and application of diffusive gradients in thin-films for in situ sampling of the bitterest chemical – denatonium benzoate in waters.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:34329009] [10.1016/j.jhazmat.2021.126393]

4. Yongjin Ma, Xi Chen, Hanshuo Wu, Yanyang Shang, Pengfei Tan, Laidi Wu, Hong Wu, Jun Pan, Xiang Xiong.  (2017)  Highly efficient adsorption/photodegradation of organic pollutants using Sn1−0.25xCuxS2 flower-like as a novel photocatalyst.  JOURNAL OF ALLOYS AND COMPOUNDS,      [PMID:] [10.1016/j.jallcom.2017.01.266]