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5-Ethyl-2，2-dimethyl-1，3-dioxane-5-carboxylic acid - ≥97%, high purity , CAS No.587874-07-5

COA

Grade & Purity:

≥97%

Cas Number: 587874-07-5
Molecular Weight: 188.22
MDL number: MFCD25563026
PubChem CID: 85858854

In stock

Item Number

E770823

Grouped product items
SKU	Size	Availability	Price
E770823-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$208.90
E770823-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$416.90
E770823-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,386.90

Basic Description

Specifications & Purity	≥97%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Ethers
      - Level5 Acetals
        Level6 Ketals

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Ethers
Intermediate Tree Nodes	Acetals
Direct Parent	Ketals
Alternative Parents	1,3-dioxanes Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Ketal - Meta-dioxane - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
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	5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylic acid
INCHI	InChI=1S/C9H16O4/c1-4-9(7(10)11)5-12-8(2,3)13-6-9/h4-6H2,1-3H3,(H,10,11)
InChIKey	PPCPSAJTFINMRX-UHFFFAOYSA-N
Smiles	CCC1(COC(OC1)(C)C)C(=O)O
Isomeric SMILES	CCC1(COC(OC1)(C)C)C(=O)O
PubChem CID	85858854
Molecular Weight	188.22

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	188.220 g/mol
XLogP3	0.700
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	188.105 Da
Monoisotopic Mass	188.105 Da
Topological Polar Surface Area	55.800 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	200.000
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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