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4-Hydroxy-4-(methoxycarbonylmethyl)cyclohexanone - ≥95%, high purity , CAS No.81053-14-7

COA

Grade & Purity:

≥95%

Cas Number: 81053-14-7
Molecular Weight: 186.2
PubChem CID: 14287058

In stock

Item Number

H727889

Grouped product items
SKU	Size	Availability	Price	Qty
H727889-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$625.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Alcohols and polyols

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Alcohols and polyols
Intermediate Tree Nodes	Not available
Direct Parent	Tertiary alcohols
Alternative Parents	Methyl esters Cyclic ketones Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Methyl ester - Tertiary alcohol - Cyclic alcohol - Cyclic ketone - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
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 2-(1-hydroxy-4-oxocyclohexyl)acetate
INCHI	InChI=1S/C9H14O4/c1-13-8(11)6-9(12)4-2-7(10)3-5-9/h12H,2-6H2,1H3
InChIKey	UYLWRBIQRPNVNZ-UHFFFAOYSA-N
Smiles	COC(=O)CC1(CCC(=O)CC1)O
Isomeric SMILES	COC(=O)CC1(CCC(=O)CC1)O
PubChem CID	14287058
Molecular Weight	186.2

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	186.200 g/mol
XLogP3	0.000
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	186.089 Da
Monoisotopic Mass	186.089 Da
Topological Polar Surface Area	63.600 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	212.000
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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