ContaminantDB: ETHYL CYCLOHEXANECARBOXYLATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:03:52 UTC

Update Date

2016-11-09 01:09:34 UTC

Accession Number

CHEM005572

Identification

Common Name

ETHYL CYCLOHEXANECARBOXYLATE

Class

Small Molecule

Description

An ethyl ester resulting from the formal condensation of the carboxy group of cyclohexanecarboxylic acid with ethanol.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Cyclohexanecarboxylic acid ethyl ester	ChEBI
Cyclohexanecarboxylic acid, ethyl ester	ChEBI
Ethoxycarbonylcyclohexane	ChEBI
Ethyl cyclohexanoate	ChEBI
Ethyl cyclohexanocarboxylate	ChEBI
Ethyl cyclohexylcarboxylate	ChEBI
Ethyl cyclohexylformate	ChEBI
Ethyl cyclohexylmethanoate	ChEBI
Ethyl hexahydrobenzoate	ChEBI
FEMA 3544	ChEBI
Cyclohexanecarboxylate ethyl ester	Generator
Cyclohexanecarboxylate, ethyl ester	Generator
Ethyl cyclohexanoic acid	Generator
Ethyl cyclohexanocarboxylic acid	Generator
Ethyl cyclohexylcarboxylic acid	Generator
Ethyl cyclohexylformic acid	Generator
Ethyl cyclohexylmethanoic acid	Generator
Ethyl hexahydrobenzoic acid	Generator
Ethyl cyclohexanecarboxylic acid	Generator

Chemical Formula

C₉H₁₆O₂

Average Molecular Mass

156.222 g/mol

Monoisotopic Mass

156.115 g/mol

CAS Registry Number

3289-28-9

IUPAC Name

ethyl cyclohexanecarboxylate

Traditional Name

ethyl cyclohexanecarboxylate

SMILES

CCOC(=O)C1CCCCC1

InChI Identifier

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

InChI Key

JJOYCHKVKWDMEA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.83 g/L	ALOGPS
logP	2.54	ALOGPS
logP	2.39	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	43.36 m³·mol⁻¹	ChemAxon
Polarizability	18.28 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9200000000-6392b7f450a1c68bdc76	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1900000000-4dbee598c64d9f1de515	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08fr-6900000000-c6d06c64a81d002b9619	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0536-9000000000-87fa2a5780bd7580c98c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1900000000-d2f12293ec533a8cb80a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-3900000000-f5b65fc7b2b748ce6f06	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003r-9300000000-dc91b03adff3c84e9a6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-928724e640b7eaef27c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-3f9a7da10d574c12e392	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9700000000-cd47e3087936094ad01b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9500000000-7ca46badf5935ca935e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9100000000-f98fd082a49e71abb7ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-43c4c8ba69ce8648388c	Spectrum