ETHYL CYCLOHEXANECARBOXYLATE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C9H16O2
Molecular Weight	156.2221
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ETHYL CYCLOHEXANECARBOXYLATE

SMILES

CCOC(=O)C1CCCCC1

InChI

InChIKey=JJOYCHKVKWDMEA-UHFFFAOYSA-N

InChI=1S/C9H16O2/c1-2-11-9(10)8-6-4-3-5-7-8/h8H,2-7H2,1H3

HIDE SMILES / InChI

Molecular Formula	C9H16O2
Molecular Weight	156.2221
Charge	0
Count	MOL RATIO 1 MOL RATIO (average)

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Description

Ethyl cyclohexanecarboxylate is an aroma compound found in wines. It has the odor of liquorices and anise.

Approval Year

Conditions

Conditions

Condition	Modality	Targets	Highest Phase	Product
Unknown 2,596

PubMed

PubMed

Show entries

Title	Date	PubMed
Multidimensional chromatographic approach applied to the identification of novel aroma compounds in wine. Identification of ethyl cyclohexanoate, ethyl 2-hydroxy-3-methylbutyrate and ethyl 2-hydroxy-4-methylpentanoate.	2006 Dec 29	17069823
Solid phase extraction, multidimensional gas chromatography mass spectrometry determination of four novel aroma powerful ethyl esters. Assessment of their occurrence and importance in wine and other alcoholic beverages.	2007 Jan 26	17137585
The chemical characterization of the aroma of dessert and sparkling white wines (Pedro Ximénez, Fino, Sauternes, and Cava) by gas chromatography-olfactometry and chemical quantitative analysis.	2008 Apr 9	18338867

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Sample Use Guides

In Vivo Use Guide

Unknown

Route of Administration: Unknown

In Vitro Use Guide

Unknown

Substance Class	Chemical
Record UNII	87937T10YQ
Record Status	`Validated (UNII)`
Record Version

Show entries

Name

Type

Language

NSC-5298

Preferred Name

English

ETHYL CYCLOHEXANECARBOXYLATE

Systematic Name

English

ETHYL HEXAHYDROBENZOATE

Systematic Name

English

CYCLOHEXANECARBOXYLIC ACID, ETHYL ESTER

Common Name

English

ETHOXYCARBONYLCYCLOHEXANE

Systematic Name

English

Showing 1 to 5 of 7 entries

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Classification Tree

Code System

Code

FUNCTIONAL CLASSIFICATION

JECFA EVALUATION

ETHYL CYCLOHEXANECARBOXYLATE

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Code System

Code

Type

Description

CAS

3289-28-9

PRIMARY

NSC

5298

PRIMARY

JECFA MONOGRAPH

896

PRIMARY

CHEBI

88965

PRIMARY

PUBCHEM

18686

PRIMARY

Showing 1 to 5 of 8 entries

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SMILES

InChI

Description<div class="info-popup-container"><div><span class="pop-sub-key ">Sources:&nbsp;</span><span class="pop-sub-val"><span class="ext-link"><a target="_self" href="https://www.ncbi.nlm.nih.gov/pubmed/17069823">https://www.ncbi.nlm.nih.gov/pubmed/17069823</a></span></span></div></div>

Approval Year

Conditions

PubMed

Sample Use Guides

Description