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3-(4-Isobutylphenyl)Acrylic Acid - ≥95%, high purity , CAS No.66734-95-0

COA

Grade & Purity:

≥95%

Cas Number: 66734-95-0
Molecular Weight: 204.27
PubChem CID: 5956024

In stock

Item Number

A709801

Grouped product items
SKU	Size	Availability	Price	Qty
A709801-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,835.90

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	Phenylpropanes Styrenes Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Cinnamic acid - Phenylpropane - Styrene - Benzenoid - Monocyclic benzene moiety - Monocarboxylic acid or derivatives - 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	(E)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid
INCHI	InChI=1S/C13H16O2/c1-10(2)9-12-5-3-11(4-6-12)7-8-13(14)15/h3-8,10H,9H2,1-2H3,(H,14,15)/b8-7+
InChIKey	FFVQPPLMTMUAQD-BQYQJAHWSA-N
Smiles	CC(C)CC1=CC=C(C=C1)C=CC(=O)O
Isomeric SMILES	CC(C)CC1=CC=C(C=C1)/C=C/C(=O)O
PubChem CID	5956024
Molecular Weight	204.27

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	204.260 g/mol
XLogP3	3.500
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	204.115 Da
Monoisotopic Mass	204.115 Da
Topological Polar Surface Area	37.300 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	223.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	1
Covalently-Bonded Unit Count	1

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