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methyl 4-ethynylbicyclo[2.2.2]octane-1-carboxylate - 97%, high purity , CAS No.96481-32-2

COA

Grade & Purity:

≥97%

Cas Number: 96481-32-2
Molecular Weight: 192.25
MDL number: MFCD28403784
PubChem CID: 86123083

In stock

Item Number

M635367

Grouped product items
SKU	Size	Availability	Price
M635367-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$212.90
M635367-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$339.90
M635367-500mg	500mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$566.90
M635367-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,021.90

Basic Description

Synonyms	F78266 \| PS-16147 \| EN300-205952 \| CS-0309543 \| SCHEMBL14358193 \| PB43987 \| 4-Ethynylbicyclo[2.2.2]octane-1-carboxylic acid methyl ester \| DTXSID801171698 \| Bicyclo[2.2.2]octane-1-carboxylic acid, 4-ethynyl-, methyl ester \| Methyl 4-ethynylbicyclo[2.2.2]o
Specifications & Purity	≥97%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Carboxylic acid derivatives
      - Level5 Carboxylic acid esters
        Level6 Methyl esters

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Carboxylic acid derivatives
Intermediate Tree Nodes	Carboxylic acid esters
Direct Parent	Methyl esters
Alternative Parents	Monocarboxylic acids and derivatives Acetylides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic homopolycyclic compounds
Substituents	Methyl ester - Acetylide - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H 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

IUPAC Name	methyl 4-ethynylbicyclo[2.2.2]octane-1-carboxylate
INCHI	InChI=1S/C12H16O2/c1-3-11-4-7-12(8-5-11,9-6-11)10(13)14-2/h1H,4-9H2,2H3
InChIKey	HIVNICWVZINQBR-UHFFFAOYSA-N
Smiles	COC(=O)C12CCC(CC1)(CC2)C#C
Isomeric SMILES	COC(=O)C12CCC(CC1)(CC2)C#C
Alternate CAS	96481-32-2
PubChem CID	86123083
Molecular Weight	192.25

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	192.250 g/mol
XLogP3	2.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	192.115 Da
Monoisotopic Mass	192.115 Da
Topological Polar Surface Area	26.300 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	283.000
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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