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Isobutyl nitrate - 98%, high purity , CAS No.543-29-3

COA

Grade & Purity:

≥98%

Cas Number: 543-29-3
Molecular Weight: 119.12
PubChem CID: 10974
PubChem SID: 504752039

In stock

Item Number

I334869

Grouped product items
SKU	Size	Availability	Price
I334869-5ml	5ml	3	$114.90
I334869-25ml	25ml	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$513.90
I334869-50ml	50ml	3	$950.90

Basic Description

Synonyms	isobutylnitrat \| EINECS 208-842-2 \| Nitric acid, 2-methylpropyl ester \| UNII-356EF349VI \| AKOS015912697 \| ISOBUTYL NITRATE \| SCHEMBL324571 \| nitric acid isobutyl ester \| Q27256428 \| Isobutylnitrate \| Nitric acid, isobutyl ester \| 2-methylpropyl nitrate \|
Specifications & Purity	≥98%
Storage Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organic oxoanionic compounds
    - Subclass Organic nitrates

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organic oxoanionic compounds
Subclass	Organic nitrates
Intermediate Tree Nodes	Not available
Direct Parent	Alkyl nitrates
Alternative Parents	Organic nitro compounds Organic nitric acids and derivatives Organooxygen compounds Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Alkyl nitrate - Organic nitro compound - Organic nitric acid or derivatives - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as alkyl nitrates. These are organic compounds containing a nitrate that is O-linked to an alkyl group.
External Descriptors	Not available
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

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	504752039
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504752039
IUPAC Name	2-methylpropyl nitrate
INCHI	InChI=1S/C4H9NO3/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3
InChIKey	LNNXFUZKZLXPOF-UHFFFAOYSA-N
Smiles	CC(C)CO[N+](=O)[O-]
Isomeric SMILES	CC(C)CO[N+](=O)[O-]
Molecular Weight	119.12
Reaxy-Rn	1701848
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1701848&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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2 results found

Lot Number	Certificate Type	Date	Item
I2216304	Certificate of Analysis	Jun 10, 2025	I334869
I2216303	Certificate of Analysis	Jun 10, 2025	I334869

Chemical and Physical Properties

Boil Point(°C)	123° C (lit.)
Molecular Weight	119.120 g/mol
XLogP3	1.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	119.058 Da
Monoisotopic Mass	119.058 Da
Topological Polar Surface Area	55.100 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	75.800
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

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