TRIMEDLURE C

Details

Stereochemistry	RACEMIC
Molecular Formula	C12H21ClO2
Molecular Weight	232.747
Optical Activity	( + / - )
Defined Stereocenters	3 / 3
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

C[C@@H]1C[C@@H](Cl)CC[C@H]1C(=O)OC(C)(C)C

InChI

InChIKey=APMORJJNVZMVQK-KXUCPTDWSA-N

InChI=1S/C12H21ClO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h8-10H,5-7H2,1-4H3/t8-,9+,10-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C12H21ClO2
Molecular Weight	232.747
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	3 / 3
E/Z Centers	0
Optical Activity	UNSPECIFIED

Description
Sources: http://www.interchemtechnologies.com/ic/trimedlure.htm | https://www.ncbi.nlm.nih.gov/pubmed/5976125 | https://academic.oup.com/chromsci/article-abstract/24/10/451/334924?redirectedFrom=PDF | https://www.ncbi.nlm.nih.gov/pubmed/24258739 | https://www.ncbi.nlm.nih.gov/pubmed/24272382

Trimedlure (1,1-dimethylethyl 4- and 5-chloro-2- methylcyclohexanecarboxylate) is a synthetic attractant for the Mediterranean fruit fly that has four trans and four cis structures. The trans-trimedlure isomers are A, B1, B2, and C and cis-trimedlure isomers are V, W, X, and Y. Commercial TML is composed primarily of four trans isomers and lesser quantities of the four cis isomers.The most biologically active enantiomer of trimedlure is the 1S,2S,4R enantiomer of isomer C, the fert-butyl ester of ris-4-chloro-trans-2-methylcyclohexanecarboxylic acid.

Originator

Approval Year

Conditions

Condition	Modality	Targets	Highest Phase	Product
Unknown 2578

PubMed

Title	Date	PubMed
Quantitative structure-activity relationships (QSAR) of trimedlure isomers.	1993 Jul	24249165

Patents

Sample Use Guides

In Vivo Use Guide

Unknown

Route of Administration: Unknown

In Vitro Use Guide

Trimedlure C was diluted to obtain stock concentrations of 28.6 ug//ml. It was applied to the filter paper at the concentration of 100 to 1 x10 (-4) ug. 3.5 ul was aliquoted onto the filter paper.

Substance Class	Chemical Created by `admin` on `Sat Dec 16 09:37:07 GMT 2023` Edited by `admin` on `Sat Dec 16 09:37:07 GMT 2023`
Record UNII	R15NQ3H9HK
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

TRIMEDLURE C

Common Name

English

TRANS-TRIMEDLURE C

Common Name

English

UOP-3702

Code

English

CYCLOHEXANECARBOXYLIC ACID, 4-CHLORO-2-METHYL-, 1,1-DIMETHYLETHYL ESTER, (1R,2R,4S)-REL-

Systematic Name

English

TML-C

Common Name

English

CYCLOHEXANECARBOXYLIC ACID, 4-CHLORO-2-METHYL-, 1,1-DIMETHYLETHYL ESTER, (1.ALPHA.,2.BETA.,4.ALPHA.)-

Systematic Name

English

Code System Code Type Description

CAS

5748-23-2

Created by admin on Sat Dec 16 09:37:07 GMT 2023 , Edited by admin on Sat Dec 16 09:37:07 GMT 2023

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EPA CompTox

DTXSID50206095

Created by admin on Sat Dec 16 09:37:07 GMT 2023 , Edited by admin on Sat Dec 16 09:37:07 GMT 2023

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FDA UNII

R15NQ3H9HK

Created by admin on Sat Dec 16 09:37:07 GMT 2023 , Edited by admin on Sat Dec 16 09:37:07 GMT 2023

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PUBCHEM

13350280

Created by admin on Sat Dec 16 09:37:07 GMT 2023 , Edited by admin on Sat Dec 16 09:37:07 GMT 2023

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