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3-(4-Carboethoxybutyl)phenylboronic acid - 97%, high purity , CAS No.1072946-57-6

COA

Grade & Purity:

≥97%

Cas Number: 1072946-57-6
Molecular Weight: 250.1
PubChem CID: 46738958

In stock

Item Number

C179219

Grouped product items
SKU	Size	Availability	Price	Qty
C179219-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,572.90
C179219-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$5,714.90

Basic Description

Synonyms	1072946-57-6 \| (3-(5-Ethoxy-5-oxopentyl)phenyl)boronic acid \| 3-(4-Carboethoxybutyl)phenylboronic acid \| [3-(5-ethoxy-5-oxopentyl)phenyl]boronic acid \| SCHEMBL15332171 \| DTXSID20674601 \| XSB94657 \| MFCD11053845 \| AKOS015836838 \| MS-21826 \| CS-0174212 \| (3-(5-Ethoxy-5-oxopentyl
Specifications & Purity	≥97%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Lipids and lipid-like molecules
  - Class Fatty Acyls
    - Subclass Fatty acid esters

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Fatty acid esters
Alternative Parents	Benzene and substituted derivatives Carboxylic acid esters Boronic acids Organic metalloid salts Monocarboxylic acids and derivatives Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Fatty acid ester - Monocyclic benzene moiety - Benzenoid - Boronic acid derivative - Boronic acid - Carboxylic acid ester - Carboxylic acid derivative - Organic metalloid salt - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic metalloid moeity - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty 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	[3-(5-ethoxy-5-oxopentyl)phenyl]boronic acid
INCHI	InChI=1S/C13H19BO4/c1-2-18-13(15)9-4-3-6-11-7-5-8-12(10-11)14(16)17/h5,7-8,10,16-17H,2-4,6,9H2,1H3
InChIKey	VKBIWJNTRMUYTC-UHFFFAOYSA-N
Smiles	B(C1=CC(=CC=C1)CCCCC(=O)OCC)(O)O
Isomeric SMILES	B(C1=CC(=CC=C1)CCCCC(=O)OCC)(O)O
PubChem CID	46738958
Molecular Weight	250.1

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	250.100 g/mol
XLogP3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	250.138 Da
Monoisotopic Mass	250.138 Da
Topological Polar Surface Area	66.800 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	245.000
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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