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Methyl 5,5-dimethyl-2-oxocyclohexanecarboxylate - 95%, high purity , CAS No.50388-51-7

COA

Grade & Purity:

≥95%

Cas Number: 50388-51-7
Molecular Weight: 184.23
PubChem CID: 12441545

In stock

Item Number

M589288

Grouped product items
SKU	Size	Availability	Price
M589288-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$39.90
M589288-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$69.90
M589288-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$199.90

View related series

Cyclohexane derivatives (1)

Basic Description

Synonyms	CS-0146427 \| SCHEMBL855428 \| DS-9782 \| EN300-243310 \| Methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate \| SFXQJROVECIHKO-UHFFFAOYSA-N \| DTXSID20498400 \| A850151 \| methyl5,5-dimethyl-2-oxocyclohexanecarboxylate \| Methyl 5,5-Dimethyl-2-oxocyclohexanecarbox
Specifications & Purity	≥95%
Storage Temp	Store at 2-8°C,Desiccated
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Carbonyl compounds

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Not available
Direct Parent	1,3-dicarbonyl compounds
Alternative Parents	Methyl esters Cyclic ketones Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	1,3-dicarbonyl compound - Methyl ester - Cyclic ketone - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any 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 5,5-dimethyl-2-oxocyclohexane-1-carboxylate
INCHI	InChI=1S/C10H16O3/c1-10(2)5-4-8(11)7(6-10)9(12)13-3/h7H,4-6H2,1-3H3
InChIKey	SFXQJROVECIHKO-UHFFFAOYSA-N
Smiles	CC1(CCC(=O)C(C1)C(=O)OC)C
Isomeric SMILES	CC1(CCC(=O)C(C1)C(=O)OC)C
Molecular Weight	184.23
Reaxy-Rn	2640563
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2640563&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	184.230 g/mol
XLogP3	1.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	184.11 Da
Monoisotopic Mass	184.11 Da
Topological Polar Surface Area	43.400 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	230.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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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