(3s)-3-butyl-4,5-dihydro-3h-2-benzofuran-1-one (CED0086166)

Record Information

Version

1.0

Creation Date

2026-08-18 18:56:04 UTC

Update Date

2026-08-18 18:56:04 UTC

SynCED ID

CED0086166

Secondary Accession Numbers

CHEM166420

Identification

Common Name

(3s)-3-butyl-4,5-dihydro-3h-2-benzofuran-1-one

Class

Small Molecule

Description

(3s)-3-butyl-4,5-dihydro-3h-2-benzofuran-1-one belongs to the isobenzofurans, a class of organoheterocyclic compounds within the organic compounds. This compound has the chemical formula C12H16O2 and an average molecular weight of 192.25 g/mol. It is found in or released from one recorded source, specifically household cleaning and consumer products under the category of other smoking requisites.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₁₆O₂

Average Molecular Mass

192.250 g/mol

Monoisotopic Mass

192.115 g/mol

CAS Registry Number

63038-10-8

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1

InChI Key

ZPIKVDODKLJKIN-NSHDSACASA-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
8799.0 Log mg/kg [4900:16000]	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
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000556	Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.	Household cleaning & consumer products	PubChem
CEDs000560	Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.	Household cleaning & consumer products	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
CEDs000569	Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.	Household cleaning & consumer products	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	PubChem
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	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
CEDs000617	Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	PubChem
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	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	Nuclear receptor subfamily 4 group A member 2	Q07917	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.219 Low confidence Statistical Significance 0.0046 Supporting Reference Compounds 3 E-value 35.4992
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.226 Low confidence Statistical Significance 0.5688 Supporting Reference Compounds 391 E-value 4428.22
Click to view 3D structure	Transcriptional activator protein LasR	P25084	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.214 Low confidence Statistical Significance 0.009 Supporting Reference Compounds 12 E-value 70.2978
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.262 Low confidence Statistical Significance 0.3598 Supporting Reference Compounds 174 E-value 2801.4
Click to view 3D structure	Potassium channel subfamily K member 2	Q920B6	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.432 Applicability Domain 0.432 Statistical Significance 4.00e-05 Supporting Reference Compounds 1 E-value 0.311397
Click to view 3D structure	Dual specificity protein phosphatase 3	P51452	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.254 Low confidence Statistical Significance 0.0855 Supporting Reference Compounds 147 E-value 665.533
Click to view 3D structure	NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 11	Q8HXG6	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.231 Low confidence Statistical Significance 7.70e-04 Supporting Reference Compounds 1 E-value 5.99439
Click to view 3D structure	M-phase inducer phosphatase 2	P30306	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.283 Low confidence Statistical Significance 0.0021 Supporting Reference Compounds 4 E-value 16.2705
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.258 Low confidence Statistical Significance 0.5292 Supporting Reference Compounds 861 E-value 4119.47
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.258 Low confidence Statistical Significance 0.5807 Supporting Reference Compounds 1103 E-value 4521.02
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.258 Low confidence Statistical Significance 0.4231 Supporting Reference Compounds 524 E-value 3293.57
Click to view 3D structure	M-phase inducer phosphatase 2	P30305	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.254 Low confidence Statistical Significance 0.0263 Supporting Reference Compounds 50 E-value 204.666
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.258 Low confidence Statistical Significance 0.4331 Supporting Reference Compounds 373 E-value 3371.73
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.258 Low confidence Statistical Significance 0.3468 Supporting Reference Compounds 297 E-value 2700.2
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.231 Low confidence Statistical Significance 0.7303 Supporting Reference Compounds 1274 E-value 5685.25
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.258 Low confidence Statistical Significance 0.46 Supporting Reference Compounds 385 E-value 3581.38
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.258 Low confidence Statistical Significance 0.3756 Supporting Reference Compounds 266 E-value 2923.78
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.258 Low confidence Statistical Significance 0.4237 Supporting Reference Compounds 310 E-value 3298.55
Click to view 3D structure	Platelet-derived growth factor receptor alpha	P16234	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.224 Low confidence Statistical Significance 0.6638 Supporting Reference Compounds 519 E-value 5167.71
Click to view 3D structure	Vascular endothelial growth factor receptor 3	P35916	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.224 Low confidence Statistical Significance 0.7218 Supporting Reference Compounds 687 E-value 5618.85
Click to view 3D structure	Mast/stem cell growth factor receptor Kit	P10721	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.224 Low confidence Statistical Significance 0.7555 Supporting Reference Compounds 905 E-value 5881.27
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.226 Low confidence Statistical Significance 0.7636 Supporting Reference Compounds 953 E-value 5944.64
Click to view 3D structure	3-oxoacyl-[acyl-carrier-protein] synthase 1	P9WQD9	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.204 Low confidence Statistical Significance 0.0064 Supporting Reference Compounds 1 E-value 49.6678
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.224 Low confidence Statistical Significance 0.8757 Supporting Reference Compounds 1660 E-value 6817.1
Click to view 3D structure	Vitamin K epoxide reductase complex subunit 1	Q6TEK4	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.232 Low confidence Statistical Significance 0.0101 Supporting Reference Compounds 2 E-value 78.472