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methyl 4-cyanobicyclo[2.2.2]octane-1-carboxylate - 97%, high purity , CAS No.54202-05-0

COA

Grade & Purity:

≥97%

Cas Number: 54202-05-0
Molecular Weight: 193.24
MDL number: MFCD23701712
PubChem CID: 59462572

In stock

Item Number

M634075

Grouped product items
SKU	Size	Availability	Price
M634075-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$479.90
M634075-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,931.90
M634075-10g	10g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$3,861.90

Basic Description

Synonyms	DS-6147 \| EN300-7378963 \| Methyl4-cyanobicyclo[2.2.2]octane-1-carboxylate \| MFCD23701712 \| DTXSID70732124 \| A917975 \| A1-01473 \| Bicyclo[2.2.2]octane-1-carboxylic acid, 4-cyano-, methyl ester \| Z1618039112 \| AMY19202 \| Methyl 4-cyanobicyclo[2.2.2]octane-1
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	Nitriles Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic homopolycyclic compounds
Substituents	Methyl ester - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen 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-cyanobicyclo[2.2.2]octane-1-carboxylate
INCHI	InChI=1S/C11H15NO2/c1-14-9(13)11-5-2-10(8-12,3-6-11)4-7-11/h2-7H2,1H3
InChIKey	UTSHTDGCQQHAPB-UHFFFAOYSA-N
Smiles	COC(=O)C12CCC(CC1)(CC2)C#N
Isomeric SMILES	COC(=O)C12CCC(CC1)(CC2)C#N
Alternate CAS	54202-05-0
PubChem CID	59462572
Molecular Weight	193.24

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	193.240 g/mol
XLogP3	1.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	193.11 Da
Monoisotopic Mass	193.11 Da
Topological Polar Surface Area	50.100 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	288.000
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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