[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-oxoethyl] propanoate (CED0103863)

Record Information

Version

1.0

Creation Date

2026-08-19 12:52:27 UTC

Update Date

2026-08-19 12:52:27 UTC

SynCED ID

CED0103863

Secondary Accession Numbers

CHEM186425

Identification

Common Name

[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-oxoethyl] propanoate

Class

Small Molecule

Description

[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-oxoethyl] propanoate belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. This lipid-like molecule has the chemical formula C15H26O4 and an average molecular weight of 270.36 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₂₆O₄

Average Molecular Mass

270.360 g/mol

Monoisotopic Mass

270.183 g/mol

CAS Registry Number

236391-76-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C15H26O4/c1-5-13(16)18-10-14(17)19-11(2)12-7-6-8-15(3,4)9-12/h11-12H,5-10H2,1-4H3

InChI Key

PDUFSBFWOJELLV-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
3966.0 Log mg/kg [2200:7100]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000602	Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.	Agriculture & land management	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000604	Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.	Agriculture & land management	PubChem
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	PubChem
CEDs000607	Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.	Agriculture & land management	PubChem
CEDs000608	Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.	Agriculture & land management	PubChem
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000613	Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.	Personal care & cosmetics	PubChem
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Abscisic acid 8'-hydroxylase 3	Q9FH76	Arabidopsis thaliana	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.226 Low confidence Statistical Significance 6.00e-05 Supporting Reference Compounds 1 E-value 0.467095
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.237 Low confidence Statistical Significance 0.6772 Supporting Reference Compounds 823 E-value 5271.87
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.237 Low confidence Statistical Significance 0.6661 Supporting Reference Compounds 686 E-value 5185.23
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.215 Low confidence Statistical Significance 0.9389 Supporting Reference Compounds 1245 E-value 7309.65
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	Prediction Confidence Score 0.198 Applicability Domain 0.22 Low confidence Statistical Significance 0.6244 Supporting Reference Compounds 391 E-value 4860.83
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.213 Low confidence Statistical Significance 0.3399 Supporting Reference Compounds 197 E-value 2646.41
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.237 Low confidence Statistical Significance 0.6927 Supporting Reference Compounds 310 E-value 5392.85
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.237 Low confidence Statistical Significance 0.373 Supporting Reference Compounds 109 E-value 2904.17
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.237 Low confidence Statistical Significance 0.2599 Supporting Reference Compounds 98 E-value 2023.69
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.226 Low confidence Statistical Significance 0.7 Supporting Reference Compounds 400 E-value 5449.29
Click to view 3D structure	Bile acid receptor	Q96RI1	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.208 Low confidence Statistical Significance 0.4235 Supporting Reference Compounds 94 E-value 3296.91
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.208 Low confidence Statistical Significance 0.2177 Supporting Reference Compounds 54 E-value 1694.62
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.237 Low confidence Statistical Significance 0.7943 Supporting Reference Compounds 373 E-value 6183.56
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.237 Low confidence Statistical Significance 0.8387 Supporting Reference Compounds 562 E-value 6529.14
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.193 Low confidence Statistical Significance 0.968 Supporting Reference Compounds 1498 E-value 7535.8
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.237 Low confidence Statistical Significance 0.7239 Supporting Reference Compounds 297 E-value 5635.58
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.229 Low confidence Statistical Significance 0.1077 Supporting Reference Compounds 73 E-value 838.514
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.237 Low confidence Statistical Significance 0.8158 Supporting Reference Compounds 385 E-value 6351.02
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.237 Low confidence Statistical Significance 0.9136 Supporting Reference Compounds 955 E-value 7112.23
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.217 Low confidence Statistical Significance 0.68 Supporting Reference Compounds 292 E-value 5293.67
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.2 Low confidence Statistical Significance 0.952 Supporting Reference Compounds 825 E-value 7411.56
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.191 Low confidence Statistical Significance 0.9762 Supporting Reference Compounds 1538 E-value 7599.72
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.217 Low confidence Statistical Significance 0.6756 Supporting Reference Compounds 258 E-value 5259.65
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.24 Low confidence Statistical Significance 0.601 Supporting Reference Compounds 215 E-value 4678.97
Click to view 3D structure	Adenosine receptor A1	P30542	Humans	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.22 Low confidence Statistical Significance 0.7302 Supporting Reference Compounds 302 E-value 5684.86