Dibutylamine - ≥99.5% , CAS No.111-92-2

CAS: 111-92-2 Cat. No.: D431482 Formula: C₈H₁₉N Molecular Weight: 129.25 Beilstein Registry Number: 4157 EC Number: 203-921-8

GRADE & PURITY ≥99.5%

Synonyms

F2190-0305 | NCGC00257972-01 | di-1-butylamine | AKOS000118844 | AI3-15329 | D0218 | STR01268 | STK380649 | InChI=1/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H | CAS-111-92-2 | DTXSID7024952 | BBL002913 | dibutyl amine | di-n-butyl amine | (n-C4H9)2NH | EC 2

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

Application

Dibutylamine can be used as a reactant to synthesize:N, N-Dibutyl-4-methylaniline by Pd-catalyzed Buchwald-Hartwig amination reaction with aryl chlorides and bromides.N,N-Dibutylacetamide by acetylation reaction with isopropenyl acetate.It can also be used as:A strong hindered base in the different elimination reactions.An organocatalyst to synthesize annulated pyrano[2,3-d]pyrimidine derivatives via multicomponent condensation reaction of aromatic aldehydes, malononitrile, and barbituric acid

Specifications

Synonyms

F2190-0305 | NCGC00257972-01 | di-1-butylamine | AKOS000118844 | AI3-15329 | D0218 | STR01268 | STK380649 | InChI=1/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H | CAS-111-92-2 | DTXSID7024952 | BBL002913 | dibutyl amine | di-n-butyl amine | (n-C4H9)2NH | EC 2

Specifications & Purity

≥99.5%

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Purity

≥99.5%

Names and Identifiers

Pubchem Sid

504751605

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751605

Canonical Smiles

CCCCNCCCC

IUPAC Name

N-butylbutan-1-amine

InChIKey

JQVDAXLFBXTEQA-UHFFFAOYSA-N

INCHI

1S/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3

Isomeric SMILES

CCCCNCCCC

WGK Germany

1

RTECS

HR7780000

UN Number

2248

Packing Group

II

Molecular Weight

129.25

Beilstein

4157

Reaxy-Rn

506001

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506001&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Secondary amines
          • Level6 Dialkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Secondary amines
• Direct Parent: Dialkylamines
• Alternative Parents: Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
• External Descriptors: Not available

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

Chemical and Physical Properties

• Solubility: water: soluble 3.8g/L at20°C
• Sensitivity: Heat sensitive;Air sensitive
• x_refractive_index: 1.4177
• x_flash_point_drop_centigrade: 40 °C
• x_boil_point_char: 159℃
• x_melt_point_char: −62 °C
• Molecular Weight: 129.240 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 129.152 Da
• Monoisotopic Mass: 129.152 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 37.800
• 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