Butyl cyanide - ≥98% , CAS No.110-59-8

CAS: 110-59-8 Cat. No.: B100432 Formula: C₅H₉N Peso molecolare: 83.13 Beilstein Registry Number: 1736706 Numero EC: 203-781-8

GRADE & PURITY ≥98%

Synonyms

A802223 | Pentanenitrile, 9CI | VALPROIC ACID IMPURITY H [EP IMPURITY] | EC 203-781-8 | NCGC00091673-02 | Pentanenitrile | Tox21_200282 | F0001-0220 | Pentanenitrile (Valeronitrile) | BRN 1736706 | J-002452 | 1-Cyanobutane | 1-cyano-butane | AKOS000200376

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Sinonimi

A802223 | Pentanenitrile, 9CI | VALPROIC ACID IMPURITY H [EP IMPURITY] | EC 203-781-8 | NCGC00091673-02 | Pentanenitrile | Tox21_200282 | F0001-0220 | Pentanenitrile (Valeronitrile) | BRN 1736706 | J-002452 | 1-Cyanobutane | 1-cyano-butane | AKOS000200376

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

FedEx DG Service

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488180674

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180674

Sorrisi canonici

CCCCC#N

IUPAC Name

pentanenitrile

InChIKey

RFFFKMOABOFIDF-UHFFFAOYSA-N

INCHI

1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3

Isomeri SMILES

CCCCC#N

WGK Germania

3

RTECS

YV8195000

Numero UN

3273

Gruppo di imballaggio

I

Peso molecolare

83.13

Beilstein

1736706

Reaxy-Rn

1736706

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1736706&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Classe Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Classe: Organonitrogen compounds
• Subclass: Organic cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitriles
• Alternative Parents: Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
• External Descriptors: a small molecule

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

Obiettivi associati (umani)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Insoluble in water, soluble in alcohol and ether.
• Indice di rifrazione: 1.3973
• Punto di infiammabilità (°F): 100.4 °F
• Punto di infiammabilità (°C): 38℃
• Punto di ebollizione (°C): 141.3°C
• Punto di fusione (°C): -96.2°C
• Peso molecolare: 83.130 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 83.0735 Da
• Monoisotopic Mass: 83.0735 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 57.600
• 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