Isopentyl nitrite - AR, ≥90% , CAS No.110-46-3

CAS: 110-46-3 Cat. No.: I106093 Formula: C₅H₁₁NO₂ Molecular Weight: 117.15 Beilstein Registry Number: 969510 EC Number: 203-770-8

GRADE & PURITY AR, ≥90%

Synonyms

NCGC00258536-01 | CCRIS 1098 | CHEBI:2691 | MFCD00002057 | 3-methyl-1-nitrosooxybutane | 3-methyl-1-nitrosooxy-butane | AMYL NITRITE [JAN] | I0089 | NCGC00091066-01 | SCHEMBL23785 | Isopentyl alcohol, nitrite | Tox21_111074 | 5N0U5TUC9Z | Amylnitrit | DTX

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice,FedEx DG Service

Overview

Isopentyl nitrite has been used: . as a radical initiator to functionalize multi-walled carbon nanotubes. . as a reagent in the preparation of 4-carboxy-phenyl diazonium salt tetrafluoroborate. . in synthesis of peroxynitrite (ONOO-).

Specifications

Synonyms

NCGC00258536-01 | CCRIS 1098 | CHEBI:2691 | MFCD00002057 | 3-methyl-1-nitrosooxybutane | 3-methyl-1-nitrosooxy-butane | AMYL NITRITE [JAN] | I0089 | NCGC00091066-01 | SCHEMBL23785 | Isopentyl alcohol, nitrite | Tox21_111074 | 5N0U5TUC9Z | Amylnitrit | DTX

Specifications & Purity

AR, ≥90%

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice,FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

AR

Purity

≥90%

Names and Identifiers

Pubchem Sid

508812364

Canonical Smiles

CC(C)CCON=O

IUPAC Name

3-methylbutyl nitrite

InChIKey

OWFXIOWLTKNBAP-UHFFFAOYSA-N

INCHI

1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3

Isomeric SMILES

CC(C)CCON=O

WGK Germany

3

RTECS

NT0187500

UN Number

1993

Packing Group

I

Molecular Weight

117.15

Beilstein

969510

Reaxy-Rn

969510

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=969510&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 O-nitroso compounds
• Alternative Parents: Alkyl nitrites Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organic o-nitroso compound - Alkyl nitrite - Organic nitrite - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic o-nitroso compounds. These are organic compounds containing a n-nitroso group -ON=O.
• External Descriptors: nitrite esters

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

Associated Targets(Human)

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

Lymphoblastoid cell (5959 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: It is miscible with alcohol, ether and chloroform, but insoluble in water
• Sensitivity: Moisture,heat,light and air sensitive
• Refractive Index: 1.3871
• Flash Point(°F): 50 °F
• Flash Point(°C): 10℃
• Boil Point(°C): 99°C
• Molecular Weight: 117.150 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 117.079 Da
• Monoisotopic Mass: 117.079 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 63.400
• 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