Skip to the beginning of the images gallery

(3，6-Dioxocyclohexa-1，4-dien-1-yl)methyl 3-methylbutanoate - ≥95%, high purity , CAS No.849762-24-9

COA

Grade & Purity:

≥95%

Cas Number: 849762-24-9
PubChem CID: 11379050

In stock

Item Number

M725906

Grouped product items
SKU	Size	Availability	Price
M725906-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$281.90
M725906-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$433.90
M725906-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,516.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Carbonyl compounds
      - Level5 Ketones
        Level6 Cyclic ketones
        Level7 Quinones
        Level8 Benzoquinones
        Level9 P-benzoquinones

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Cyclic ketones - Quinones - Benzoquinones
Direct Parent	P-benzoquinones
Alternative Parents	Fatty acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	P-benzoquinone - Fatty acid ester - Fatty acyl - 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 p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.
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	(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate
INCHI	InChI=1S/C12H14O4/c1-8(2)5-12(15)16-7-9-6-10(13)3-4-11(9)14/h3-4,6,8H,5,7H2,1-2H3
InChIKey	JVMUMZYOAWLJQW-UHFFFAOYSA-N
Smiles	CC(C)CC(=O)OCC1=CC(=O)C=CC1=O
Isomeric SMILES	CC(C)CC(=O)OCC1=CC(=O)C=CC1=O
Alternate CAS	849762-24-9
PubChem CID	11379050
MeSH Entry Terms	blattellaquinone;gentisyl quinone isovalerate

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	222.240 g/mol
XLogP3	1.000
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	222.089 Da
Monoisotopic Mass	222.089 Da
Topological Polar Surface Area	60.400 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	374.000
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

Solution Calculators

Molarity Calculator

Determine the necessary mass, volume, or concentration for preparing a solution.

Mass

Concentration

Volume

M. Wt*

g/mol

*When preparing stock solutions, always use the batch-specific molecular weight of the product found on the vial label and the Certificate of Analysis (available online).

Dilution Calculator

Determine the dilution needed to prepare a stock solution.

Concentration 1 (C1)

Volume 1 (V1)

Concentration 2 (C2)

Volume 2 (V2)

Reconstitution Calculator

The reconstitution calculator enables you to quickly determine the volume of a reagent needed to reconstitute your vial. Just enter the mass of the reagent and the target concentration, and the calculator will do the rest.

Volume (to add to vial)

Mass (in vial)

Desired Reconstitution Concentration