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3,3-Dimethyl-4-pentenoic Acid Methyl Ester - ≥98.0%(GC), high purity , CAS No.63721-05-1

COA

Grade & Purity:

≥98%(GC)

Cas Number: 63721-05-1
Molecular Weight: 142.2
MDL number: MFCD00075381
PubChem CID: 114129
PubChem SID: 504756709

In stock

Item Number

M133963

Grouped product items
SKU	Size	Availability	Price
M133963-25ml	25ml	3	$76.90
M133963-100ml	100ml	3	$277.90
M133963-500ml	500ml	2	$1,246.90

View related series

Carboxylate (915) Non heterocyclic block (8163)

Basic Description

Synonyms	CCG-39965 \| Methyl 3,3-dimethyl-4-pentenoate, 98% \| AS-47689 \| EINECS 264-431-8 \| InChI=1/C8H14O2/c1-5-8(2,3)6-7(9)10-4/h5H,1,6H2,2-4H3 \| Tox21_200468 \| D2153 \| FT-0631077 \| Q27104495 \| EN300-120011 \| A834484 \| AKOS006228004 \| MFCD00075381 \| 3,3-Dimethyl-
Specifications & Purity	≥98%(GC)
Shipped In	Normal
Product Description	Product Application： 3,3-Dimethyl-4-pentenoic acid methyl ester is a useful reactant and has been used in Heck reactions, electrophilic trifluoromethylthiolation of carbonyl compounds and in nickel-catalyzed 1,2-dialkylation of alkenyl carbonyl compounds.

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 methyl esters
Alternative Parents	Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid methyl ester - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
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

Pubchem Sid	504756709
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504756709
IUPAC Name	methyl 3,3-dimethylpent-4-enoate
INCHI	InChI=1S/C8H14O2/c1-5-8(2,3)6-7(9)10-4/h5H,1,6H2,2-4H3
InChIKey	MKLKDUHMZCIBSJ-UHFFFAOYSA-N
Smiles	CC(C)(CC(=O)OC)C=C
Isomeric SMILES	CC(C)(CC(=O)OC)C=C
UN Number	3272
Packing Group	III
Molecular Weight	142.2
Reaxy-Rn	4656863
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4656863&ln=

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

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

Analytical Chart:

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12 results found

Lot Number	Certificate Type	Date	Item
L2106724	Certificate of Analysis	Jun 10, 2025	M133963
L2106751	Certificate of Analysis	Jun 10, 2025	M133963
L2106720	Certificate of Analysis	Jun 10, 2025	M133963
E2316996	Certificate of Analysis	Jan 22, 2025	M133963
E23161000	Certificate of Analysis	Jan 22, 2025	M133963
E23161017	Certificate of Analysis	Jan 22, 2025	M133963
E23161004	Certificate of Analysis	Jan 22, 2025	M133963
E23161013	Certificate of Analysis	Jan 22, 2025	M133963
H2426025	Certificate of Analysis	Jul 04, 2024	M133963
K2125141	Certificate of Analysis	Sep 11, 2023	M133963
K2124598	Certificate of Analysis	Sep 11, 2023	M133963
C1911168	Certificate of Analysis	Nov 17, 2022	M133963

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Chemical and Physical Properties

Refractive Index	1.42
Flash Point(°C)	41°C(lit.)
Boil Point(°C)	59 °C/33 mmHg
Molecular Weight	142.200 g/mol
XLogP3	2.000
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	142.099 Da
Monoisotopic Mass	142.099 Da
Topological Polar Surface Area	26.300 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	136.000
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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