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methyl shikimate - ≥95%, high purity , CAS No.40983-58-2

COA

Grade & Purity:

≥95%

Cas Number: 40983-58-2
Molecular Weight: 188.18
MDL number: MFCD24491238
PubChem CID: 430652

In stock

Item Number

M770342

Grouped product items
SKU	Size	Availability	Price
M770342-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$468.90
M770342-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$866.90
M770342-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,516.90
M770342-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$3,683.90

Basic Description

Specifications & Purity	≥95%
Storage Temp	Room temperature,Desiccated
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Alcohols and polyols
      - Level5 Cyclic alcohols and derivatives
        Level6 Cyclitols and derivatives
        Level7 Shikimic acids and derivatves

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Alcohols and polyols
Intermediate Tree Nodes	Cyclic alcohols and derivatives - Cyclitols and derivatives
Direct Parent	Shikimic acids and derivatves
Alternative Parents	Methyl esters Enoate esters Secondary alcohols Polyols Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Shikimic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Secondary alcohol - Carboxylic acid ester - Polyol - 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 shikimic acids and derivatves. These are cyclitols containing a cyclohexanecarboxylic acid substituted with three hydroxyl groups at positions 3, 4, and 5.
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 3,4,5-trihydroxycyclohexene-1-carboxylate
INCHI	InChI=1S/C8H12O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2,5-7,9-11H,3H2,1H3
InChIKey	LSNUUAUXWJZSFD-UHFFFAOYSA-N
Smiles	COC(=O)C1=CC(C(C(C1)O)O)O
Isomeric SMILES	COC(=O)C1=CC(C(C(C1)O)O)O
PubChem CID	430652
Molecular Weight	188.18

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

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

Analytical Chart:

Chemical and Physical Properties

Melt Point(°C)	114-115°C (lit.)
Molecular Weight	188.180 g/mol
XLogP3	-1.400
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	188.068 Da
Monoisotopic Mass	188.068 Da
Topological Polar Surface Area	87.000 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	235.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
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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