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2-benzylidenebutanedioic acid - 97%, high purity , CAS No.5653-88-3

COA

Grade & Purity:

≥97%

Cas Number: 5653-88-3
PubChem CID: 222998

In stock

Item Number

B680026

Grouped product items
SKU	Size	Availability	Price
B680026-50g	50g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$40.90
B680026-100g	100g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$74.90
B680026-250g	250g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$162.90

Basic Description

Specifications & Purity	≥97%
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 Phenylpropanoids and polyketides
  - Class Cinnamic acids and derivatives
    - Subclass Cinnamic acids

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Cinnamic acids and derivatives
Subclass	Cinnamic acids
Intermediate Tree Nodes	Not available
Direct Parent	Cinnamic acids
Alternative Parents	Dicarboxylic acids and derivatives Benzene and substituted derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Cinnamic acid - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
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-benzylidenebutanedioic acid
INCHI	InChI=1S/C11H10O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,12,13)(H,14,15)
InChIKey	KYILORDWJFEQBS-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)C=C(CC(=O)O)C(=O)O
Isomeric SMILES	C1=CC=C(C=C1)C=C(CC(=O)O)C(=O)O
Alternate CAS	46427-07-0
Reaxy-Rn	2617216
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2617216&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	206.190 g/mol
XLogP3	1.300
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	206.058 Da
Monoisotopic Mass	206.058 Da
Topological Polar Surface Area	74.600 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	274.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
The total count of all stereochemical bonds	1
Covalently-Bonded Unit Count	1

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