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(E)-4-(3-methoxy-3-oxoprop-1-en-1-yl)benzoic acid - ≥95%, high purity , CAS No.115974-97-5

COA

Grade & Purity:

≥95%

Cas Number: 115974-97-5
Molecular Weight: 206.19
PubChem CID: 10608330

In stock

Item Number

B724887

Grouped product items
SKU	Size	Availability	Price	Qty
B724887-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,529.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - Class Cinnamic acids and derivatives
    - Subclass Cinnamic acid esters

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Cinnamic acids and derivatives
Subclass	Cinnamic acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Cinnamic acid esters
Alternative Parents	Benzoic acids Styrenes Benzoyl derivatives Fatty acid esters Methyl esters Enoate esters Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Cinnamic acid ester - Benzoic acid or derivatives - Benzoic acid - Styrene - Benzoyl - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic 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	4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoic acid
INCHI	InChI=1S/C11H10O4/c1-15-10(12)7-4-8-2-5-9(6-3-8)11(13)14/h2-7H,1H3,(H,13,14)/b7-4+
InChIKey	WNQUXRWZRJWTBX-QPJJXVBHSA-N
Smiles	COC(=O)C=CC1=CC=C(C=C1)C(=O)O
Isomeric SMILES	COC(=O)/C=C/C1=CC=C(C=C1)C(=O)O
PubChem CID	10608330
Molecular Weight	206.19

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	2.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	206.058 Da
Monoisotopic Mass	206.058 Da
Topological Polar Surface Area	63.600 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	262.000
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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(E)-4-(3-methoxy-3-oxoprop-1-en-1-yl)benzoic acid - ≥95%, high purity , CAS No.115974-97-5

Basic Description