[4-methyl-2-(2-methylpropyl)oxan-4-yl] acetate (CED0237680)

Record Information

Version

1.0

Creation Date

2026-08-27 21:39:31 UTC

Update Date

2026-08-27 21:39:31 UTC

SynCED ID

CED0237680

Secondary Accession Numbers

CHEM281752

Identification

Common Name

[4-methyl-2-(2-methylpropyl)oxan-4-yl] acetate

Class

Small Molecule

Description

[4-methyl-2-(2-methylpropyl)oxan-4-yl] acetate belongs to the oxanes, a class of organoheterocyclic compounds within the organic compounds. This compound has the chemical formula C12H22O3 and an average molecular weight of 214.30 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₂₂O₃

Average Molecular Mass

Not Available

Monoisotopic Mass

214.157 g/mol

CAS Registry Number

131796-64-0

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(C)CC1CC(CCO1)(C)OC(=O)C

InChI Identifier

InChI=1S/C12H22O3/c1-9(2)7-11-8-12(4,5-6-14-11)15-10(3)13/h9,11H,5-8H2,1-4H3

InChI Key

GBBKVBKUYQKEFL-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
7035.0 Log mg/kg [4000:13000]	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
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
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	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

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	HTH-type quorum-sensing regulator RhlR	P54292	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.232 Low confidence Statistical Significance 8.60e-04 Supporting Reference Compounds 1 E-value 6.69503
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.206 Low confidence Statistical Significance 0.2794 Supporting Reference Compounds 154 E-value 2175.03
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.206 Low confidence Statistical Significance 0.0639 Supporting Reference Compounds 73 E-value 497.846
Click to view 3D structure	Progesterone receptor	Q690N0	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.206 Low confidence Statistical Significance 0.0116 Supporting Reference Compounds 40 E-value 90.6943
Click to view 3D structure	Carnitine palmitoyltransferase 1A	Q9MYX2	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.198 Applicability Domain 0.204 Low confidence Statistical Significance 0.0056 Supporting Reference Compounds 2 E-value 43.5956
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.205 Low confidence Statistical Significance 0.5637 Supporting Reference Compounds 258 E-value 4388.75
Click to view 3D structure	Proteasome subunit beta type-9	P28065	Humans	Predicted (SEA)	Prediction Confidence Score 0.195 Applicability Domain 0.215 Low confidence Statistical Significance 0.1196 Supporting Reference Compounds 22 E-value 930.999
Click to view 3D structure	Metabotropic glutamate receptor 2	P31421	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.234 Low confidence Statistical Significance 0.2336 Supporting Reference Compounds 53 E-value 1818.32
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.222 Low confidence Statistical Significance 0.6756 Supporting Reference Compounds 297 E-value 5259.49
Click to view 3D structure	Disintegrin and metalloproteinase domain-containing protein 17	P78536	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.205 Low confidence Statistical Significance 0.5824 Supporting Reference Compounds 166 E-value 4533.78
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.222 Low confidence Statistical Significance 0.3984 Supporting Reference Compounds 109 E-value 3101.59
Click to view 3D structure	Proteasome subunit beta type-5	P28074	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.215 Low confidence Statistical Significance 0.2757 Supporting Reference Compounds 72 E-value 2146.23
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.222 Low confidence Statistical Significance 0.7879 Supporting Reference Compounds 373 E-value 6133.51
Click to view 3D structure	Stromelysin-1	P08254	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.203 Low confidence Statistical Significance 0.5645 Supporting Reference Compounds 200 E-value 4394.51
Click to view 3D structure	Asialoglycoprotein receptor 1	P07306	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.19 Low confidence Statistical Significance 0.0012 Supporting Reference Compounds 1 E-value 9.34191
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.21 Low confidence Statistical Significance 0.9639 Supporting Reference Compounds 1245 E-value 7503.73
Click to view 3D structure	Proteasome subunit beta type-8	P28062	Humans	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.198 Low confidence Statistical Significance 0.2133 Supporting Reference Compounds 38 E-value 1660.52
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.205 Low confidence Statistical Significance 0.6594 Supporting Reference Compounds 292 E-value 5133.3
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.222 Low confidence Statistical Significance 0.3043 Supporting Reference Compounds 98 E-value 2369.34
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.203 Low confidence Statistical Significance 0.7438 Supporting Reference Compounds 400 E-value 5790.81
Click to view 3D structure	Matrilysin	P09237	Humans	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.203 Low confidence Statistical Significance 0.4965 Supporting Reference Compounds 105 E-value 3865.45
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.205 Low confidence Statistical Significance 0.8331 Supporting Reference Compounds 527 E-value 6485.46
Click to view 3D structure	Tumor necrosis factor receptor superfamily member 16	Q9Z0W1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.186 Low confidence Statistical Significance 0.0157 Supporting Reference Compounds 1 E-value 121.912
Click to view 3D structure	Calpain-1 catalytic subunit	P07384	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.221 Low confidence Statistical Significance 0.2236 Supporting Reference Compounds 47 E-value 1740.86
Click to view 3D structure	Vitamin D3 receptor	P11473	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.217 Low confidence Statistical Significance 0.2644 Supporting Reference Compounds 41 E-value 2058.41