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Methyl 3-(4-Ethynylphenyl)propanoate - ≥95%, high purity , CAS No.1068471-18-0

COA

Grade & Purity:

≥95%

Cas Number: 1068471-18-0
Molecular Weight: 188.22
PubChem CID: 25150216

In stock

Item Number

M731491

Grouped product items
SKU	Size	Availability	Price
M731491-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$78.90
M731491-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$190.90
M731491-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$662.90
M731491-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,794.90

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 Methyl esters Monocarboxylic acids and derivatives Acetylides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Fatty acid ester - Benzenoid - Monocyclic benzene moiety - Methyl ester - Carboxylic acid ester - Acetylide - Monocarboxylic acid or derivatives - 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 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	methyl 3-(4-ethynylphenyl)propanoate
INCHI	InChI=1S/C12H12O2/c1-3-10-4-6-11(7-5-10)8-9-12(13)14-2/h1,4-7H,8-9H2,2H3
InChIKey	AEQLLXBBEQSUNW-UHFFFAOYSA-N
Smiles	COC(=O)CCC1=CC=C(C=C1)C#C
Isomeric SMILES	COC(=O)CCC1=CC=C(C=C1)C#C
PubChem CID	25150216
Molecular Weight	188.22

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	188.220 g/mol
XLogP3	2.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	188.084 Da
Monoisotopic Mass	188.084 Da
Topological Polar Surface Area	26.300 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	228.000
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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