Isobutyl Nitrite - ≥95%(GC) , CAS No.542-56-3

CAS: 542-56-3 Cat. No.: I157486 Molecular Weight: 103.12 Beilstein Registry Number: 1377 EC Number: 208-819-7

GRADE & PURITY ≥95%(GC)

Synonyms

AKOS015915458 | CCRIS 1099 | CHEBI:46643 | Q1151479 | ?Isobutylnitrite | ISOBUTYL NITRITE | iso-butyl nitrite | ISOBUTYL NITRITE [IARC] | ISOBUTYL NITRITE [MART.] | NCGC00091558-02 | ISOBUTYL NITRITE [MI] | UNII-GW9WAB6QOM | isobutyl nitrite ( | EN300-120

Storage

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

Shipped In

Wet ice,FedEx DG Service

Overview

Usually used to study inhalant-induced immunotoxicity.

Specifications

Synonyms

AKOS015915458 | CCRIS 1099 | CHEBI:46643 | Q1151479 | ?Isobutylnitrite | ISOBUTYL NITRITE | iso-butyl nitrite | ISOBUTYL NITRITE [IARC] | ISOBUTYL NITRITE [MART.] | NCGC00091558-02 | ISOBUTYL NITRITE [MI] | UNII-GW9WAB6QOM | isobutyl nitrite ( | EN300-120

Specifications & Purity

≥95%(GC)

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.

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 488181234
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181234
• Canonical Smiles: CC(C)CON=O
• IUPAC Name: 2-methylpropyl nitrite
• InChIKey: APNSGVMLAYLYCT-UHFFFAOYSA-N
• INCHI: 1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3
• Isomeric SMILES: CC(C)CON=O
• WGK Germany: 3
• RTECS: RA0805000
• UN Number: 1992
• Packing Group: I
• Molecular Weight: 103.12
• Beilstein: 1377
• Reaxy-Rn: 1699518
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1699518&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)

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

Associated Targets(non-human)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in water: Decomposes in contact with water,Practically insoluble; Miscible with Alcohol
• Sensitivity: Light Sensitive,Moisture Sensitive,Heat Sensitive
• Refractive Index: 1.37
• Flash Point(°F): -5.8 °F
• Flash Point(°C): -21 °C
• Boil Point(°C): 67 °C
• Molecular Weight: 103.120 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 103.063 Da
• Monoisotopic Mass: 103.063 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 53.700
• 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. Weilong Kong, Heng Zhang, Yuxin Zhou, Yejuan Xue, Longjin Jiang, Hongfa Xiang, Zhimei Huang.  (2025)  Ultralow-Temperature Carboxylate Electrolyte for High-Voltage Lithium Metal Batteries.  ACS Applied Materials & Interfaces,      [PMID:40569203] [10.1021/acsami.5c08517]