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Dimethyl trans-1,4-Cyclohexanedicarboxylate - 96%, high purity , CAS No.3399-22-2

1 Citations

COA

Grade & Purity:

≥96%

Cas Number: 3399-22-2
Molecular Weight: 200.23
Beilstein Registry Number: 2213380
MDL number: MFCD00063917
PubChem CID: 7198
PubChem SID: 488180331

In stock

Item Number

D154216

Grouped product items
SKU	Size	Availability	Price
D154216-1g	1g	9	$22.90
D154216-5g	5g	8	$86.90
D154216-25g	25g	2	$389.90

View related series

Carbonyl compound (2335) carboxylic acid (2098)

Basic Description

Synonyms	EC 202-347-5 \| NCGC00164087-01 \| NCGC00164087-02 \| Dimethyl cis-1,4-cyclohexanedicarboxylate \| dimethylcyclohexane-1,4-dicarboxylate \| DTXCID806566 \| trans-1,4-Cyclohexanedicarboxylic acid, dimethyl ester \| AI3-28580 \| DS-5422 \| rel-(1r,4r)-Dimethyl cyclo
Specifications & Purity	≥96%
Shipped In	Normal
Product Description	Dimethyl trans-cyclohexane-1,4-dicarboxylate is an unsaturated ester. Sterically favored conformations of the dimethyl trans-cyclohexane-1,4-dicarboxylate molecule has been reported.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Dicarboxylic acids and derivatives

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Dicarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Dicarboxylic acids and derivatives
Alternative Parents	Methyl esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
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

Pubchem Sid	488180331
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488180331
IUPAC Name	dimethyl cyclohexane-1,4-dicarboxylate
INCHI	InChI=1S/C10H16O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h7-8H,3-6H2,1-2H3
InChIKey	LNGAGQAGYITKCW-UHFFFAOYSA-N
Smiles	COC(=O)C1CCC(CC1)C(=O)OC
Isomeric SMILES	COC(=O)C1CCC(CC1)C(=O)OC
WGK Germany	3
Molecular Weight	200.23
Beilstein	2213380
Reaxy-Rn	1876703
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1876703&ln=

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

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

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

5 results found

Lot Number	Certificate Type	Date	Item
L2208842	Certificate of Analysis	Oct 25, 2022	D154216
L2208843	Certificate of Analysis	Oct 25, 2022	D154216
L2208793	Certificate of Analysis	Oct 25, 2022	D154216
D23061169	Certificate of Analysis	Oct 25, 2022	D154216
D23061168	Certificate of Analysis	Oct 25, 2022	D154216

Chemical and Physical Properties

Solubility	Soluble in Methanol
Boil Point(°C)	140°C/20mmHg(lit.)
Melt Point(°C)	67-69 °C
Molecular Weight	200.230 g/mol
XLogP3	1.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	200.105 Da
Monoisotopic Mass	200.105 Da
Topological Polar Surface Area	52.600 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	192.000
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

Citations of This Product

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