(Isobutoxymethyl)oxirane (CED0035087)

Record Information

Version

1.0

Creation Date

2026-04-04 20:32:58 UTC

Update Date

2026-08-23 21:18:36 UTC

SynCED ID

CED0035087

Secondary Accession Numbers

CHEM081395

Identification

Common Name

(Isobutoxymethyl)oxirane

Class

Small Molecule

Description

(Isobutoxymethyl)oxirane belongs to the epoxides, a class of organoheterocyclic compounds within the organic compounds. It has the chemical formula C7H14O2 and an average molecular weight of 130.18 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₁₄O₂

Average Molecular Mass

130.180 g/mol

Monoisotopic Mass

130.099 g/mol

CAS Registry Number

3814-55-9

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1/C7H14O2/c1-6(2)3-8-4-7-5-9-7/h6-7H,3-5H2,1-2H3

InChI Key

AQKDMKKMCVJJTC-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
2613.0 Log mg/kg [1500:4600]	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	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000233	Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.	Personal care & cosmetics	Not Available
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	Not Available
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	Not Available
CEDs000521	Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.	Electrical & Electronic Equipment	Not Available
CEDs000555	Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.	Household cleaning & consumer products	Not Available
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	Not Available
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	Not Available
CEDs000595	Ships?Ships, as vehicles for international trade and transportation, can be significant sources of synthetic chemical contamination in marine environments.	Marine, shipping & aquaculture	Not Available
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	Not Available
CEDs000612	Body Washing Or Cleaning Implements?Body washing or cleaning implements, such as synthetic sponges, loofahs, and washcloths, can be sources of synthetic chemical contamination due to the materials used in their production.	Personal care & cosmetics	Not Available
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	Not Available
CEDs000638	Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.	Textiles, leather & furnishings	Not Available
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	Not Available
CEDs000697	Submarines?Submarines, while essential for military and research purposes, can be a source of synthetic chemical contamination due to their use of various industrial chemicals.	Marine, shipping & aquaculture	Not Available
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	Not Available
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	Not Available
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	Not Available
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	Not Available

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	Lysosomal alpha-glucosidase	P70699	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.164 Applicability Domain 0.167 Low confidence Statistical Significance 0.0079 Supporting Reference Compounds 7 E-value 61.5009
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.216 Low confidence Statistical Significance 0.9895 Supporting Reference Compounds 825 E-value 7703.34
Click to view 3D structure	Lysophosphatidic acid receptor 1	P61794	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.226 Low confidence Statistical Significance 0.0062 Supporting Reference Compounds 6 E-value 48.6558
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.226 Low confidence Statistical Significance 0.019 Supporting Reference Compounds 40 E-value 148.303
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q8K5E0	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.226 Low confidence Statistical Significance 0.001 Supporting Reference Compounds 4 E-value 8.09632
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.226 Low confidence Statistical Significance 0.0299 Supporting Reference Compounds 30 E-value 232.847
Click to view 3D structure	Maltase-glucoamylase	O43451	Humans	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.229 Low confidence Statistical Significance 0.0061 Supporting Reference Compounds 30 E-value 47.488
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.294 Low confidence Statistical Significance 0.8515 Supporting Reference Compounds 373 E-value 6629.02
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.294 Low confidence Statistical Significance 0.7824 Supporting Reference Compounds 297 E-value 6091.0
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.275 Low confidence Statistical Significance 0.9101 Supporting Reference Compounds 506 E-value 7084.82
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.275 Low confidence Statistical Significance 0.8863 Supporting Reference Compounds 451 E-value 6899.47
Click to view 3D structure	Lysosomal alpha-glucosidase	P10253	Humans	Predicted (SEA)	Prediction Confidence Score 0.181 Applicability Domain 0.229 Low confidence Statistical Significance 0.0048 Supporting Reference Compounds 21 E-value 37.2898
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.216 Low confidence Statistical Significance 0.9804 Supporting Reference Compounds 1498 E-value 7632.49
Click to view 3D structure	Sucrase-isomaltase, intestinal	P23739	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.178 Applicability Domain 0.229 Low confidence Statistical Significance 0.0046 Supporting Reference Compounds 25 E-value 35.8885
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.275 Low confidence Statistical Significance 0.9551 Supporting Reference Compounds 686 E-value 7435.46
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.261 Low confidence Statistical Significance 0.6179 Supporting Reference Compounds 102 E-value 4810.07
Click to view 3D structure	Beta-1 adrenergic receptor	P18090	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.185 Low confidence Statistical Significance 0.2909 Supporting Reference Compounds 43 E-value 2264.4
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.275 Low confidence Statistical Significance 0.9754 Supporting Reference Compounds 823 E-value 7593.65
Click to view 3D structure	Non-lysosomal glucosylceramidase	Q69ZF3	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.167 Low confidence Statistical Significance 0.0038 Supporting Reference Compounds 1 E-value 29.5827
Click to view 3D structure	Non-lysosomal glucosylceramidase	Q9HCG7	Humans	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.167 Low confidence Statistical Significance 0.0273 Supporting Reference Compounds 21 E-value 212.606
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 0.167 Applicability Domain 0.167 Low confidence Statistical Significance 0.026 Supporting Reference Compounds 1 E-value 202.252
Click to view 3D structure	Sucrase-isomaltase	B5THE3	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.165 Applicability Domain 0.167 Low confidence Statistical Significance 0.0079 Supporting Reference Compounds 7 E-value 61.2673
Click to view 3D structure	Ceramide glucosyltransferase	O88693	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.165 Applicability Domain 0.167 Low confidence Statistical Significance 0.0291 Supporting Reference Compounds 14 E-value 226.853
Click to view 3D structure	Beta-1 adrenergic receptor	B0FL73	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.164 Applicability Domain 0.185 Low confidence Statistical Significance 0.2658 Supporting Reference Compounds 37 E-value 2069.23
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.164 Applicability Domain 0.216 Low confidence Statistical Significance 0.992 Supporting Reference Compounds 1245 E-value 7722.64