Ethyl 2-acetyl-2-allylpent-4-ene-1-oate (CED0190037)

Record Information
Version1.0
Creation Date2026-04-03 10:08:53 UTC
Update Date2026-05-20 19:02:15 UTC
Accession NumberCHEM063472
Identification
Common NameEthyl 2-acetyl-2-allylpent-4-ene-1-oate
ClassSmall Molecule
Description
Ethyl 2-acetyl-2-allylpent-4-ene-1-oate is an organic compound with the formula C12H18O3 and an average molecular weight of 210.27 g/mol. Ethyl 2-acetyl-2-allylpent-4-ene-1-oate belongs to the beta-keto acids and derivatives, a subclass of keto acids and derivatives within the organic compounds. This substance has been found in or released from one recorded source: indoor air, specifically air, dust, and atmospheric transport. The recorded route of exposure for this compound is inhalation.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC12H18O3
Average Molecular Mass210.273 g/mol
Monoisotopic Mass210.126 g/mol
CAS Registry Number3508-77-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCOC(=O)C(CC=C)(CC=C)C(C)=O
InChI IdentifierInChI=1S/C12H18O3/c1-5-8-12(9-6-2,10(4)13)11(14)15-7-3/h5-6H,1-2,7-9H2,3-4H3
InChI KeyIOZNORWPBHWYBA-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
8782.0Log mg/kg[4900:16000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
19Indoor airAir, dust & atmospheric transportNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureHistidine biosynthesis bifunctional protein HisBP06987Escherichia coli O26:H11 str. CFSAN001629Predicted (SEA)4.28171
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseB7UJP3Escherichia coli O127:H6 (strain E2348/69 / EPEC)Predicted (SEA)4.43741
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 4 structureClick to view 3D structurePeptidyl-prolyl cis-trans isomerase NIMA-interacting 4Q9Y237HumansPredicted (SEA)38.8468
Pyruvate carboxylase structureClick to view 3D structurePyruvate carboxylaseA0A0H3JRU9Staphylococcus aureus (strain Mu50 / ATCC 700699)Predicted (SEA)74.5796
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)2799.07
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)2803.9
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)4599.8
Click to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)140.129
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)4967.25
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)5402.81
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)4842.07
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)4690.65
Click to view 3D structureMetallo-beta-lactamase VIM-2D1MEN9Pseudomonas aeruginosaPredicted (SEA)2.17978
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)1905.28
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)4598.86
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)6068.81
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)658.527
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)4291.05
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)5425.7
Click to view 3D structureSphingosine-1-phosphate lyase 1Q8CHN6Rattus norvegicusPredicted (SEA)21.0193
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)5499.19
Click to view 3D structureShort transient receptor potential channel 3Q9QZC1Mus musculusPredicted (SEA)382.084
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)5003.45
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)5259.96
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)1265.13
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available