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2-Cyano-3-methyl-2-butenoic Acid - ≥95%, high purity , CAS No.759-21-7

COA

Grade & Purity:

≥95%

Cas Number: 759-21-7
Molecular Weight: 125.13
PubChem CID: 263634

In stock

Item Number

C696960

Grouped product items
SKU	Size	Availability	Price	Qty
C696960-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$641.90
C696960-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,420.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Lipids and lipid-like molecules
  - Class Fatty Acyls
    - Subclass Fatty acids and conjugates
      - Level5 Branched fatty acids
        Level6 Methyl-branched fatty acids

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Branched fatty acids
Direct Parent	Methyl-branched fatty acids
Alternative Parents	Unsaturated fatty acids Nitriles Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Methyl-branched fatty acid - Unsaturated fatty acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Carbonyl group - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
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

Names and Identifiers

IUPAC Name	2-cyano-3-methylbut-2-enoic acid
INCHI	InChI=1S/C6H7NO2/c1-4(2)5(3-7)6(8)9/h1-2H3,(H,8,9)
InChIKey	IMCBZLGYAYZSAM-UHFFFAOYSA-N
Smiles	CC(=C(C#N)C(=O)O)C
Isomeric SMILES	CC(=C(C#N)C(=O)O)C
Alternate CAS	759-21-7
NSC Number	98287
Molecular Weight	125.13

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

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

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

4 results found

Lot Number	Certificate Type	Date	Item
E2530201	Certificate of Analysis	Jun 14, 2025	C696960
E2530294	Certificate of Analysis	Jun 14, 2025	C696960
E2516595	Certificate of Analysis	Jun 14, 2025	C696960
E2530296	Certificate of Analysis	Jun 14, 2025	C696960

Chemical and Physical Properties

Molecular Weight	125.130 g/mol
XLogP3	1.200
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	125.048 Da
Monoisotopic Mass	125.048 Da
Topological Polar Surface Area	61.100 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	202.000
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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