2-[2,4-di(pentan-2-yl)phenoxy]acetyl chloride (CED0265331)

Record Information
Version1.0
Creation Date2026-08-29 11:29:51 UTC
Update Date2026-08-29 11:29:51 UTC
Accession NumberCHEM310330
Identification
Common Name2-[2,4-di(pentan-2-yl)phenoxy]acetyl chloride
ClassSmall Molecule
Description
2-[2,4-di(pentan-2-yl)phenoxy]acetyl chloride is a chemical compound with the formula C18H27ClO2 and an average molecular weight of 310.90 g/mol. This compound is found in or released from eight recorded sources. Within electrical and electronic equipment, it is associated with amplifiers, discharge lamps, electric switches, and sparking plugs. In the category of food, food processing, and cookware, it is linked to the preparation of malt, fermentation processes for beer, and the processing of meats. Additionally, it is found in household cleaning and consumer products, specifically in cigar cigarettes.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC18H27ClO2
Average Molecular MassNot Available
Monoisotopic Mass310.170 g/mol
CAS Registry Number63990-57-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCC(C)C1=CC(=C(C=C1)OCC(=O)Cl)C(C)CCC
InChI IdentifierInChI=1S/C18H27ClO2/c1-5-7-13(3)15-9-10-17(21-12-18(19)20)16(11-15)14(4)8-6-2/h9-11,13-14H,5-8,12H2,1-4H3
InChI KeyNGNBDVOYPDDBFK-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
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0ftb-3090000000-af84e97b0e2552218631Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-3039000000-6555e58bfff06ae6fbf1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ot-0596000000-86776ed82f43055b45e5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-3920000000-25ff8dddacdc6af34a1fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0029000000-cc6f7e06b4e447b1363cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-9042000000-40b5d654745650fdaf5aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-9620000000-084c15e61bd6b41a28abNot AvailableView Spectrum
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
1852.0Log mg/kg[1000:3300]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
505AmplifiersElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
533Sparking PlugsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
609AftershavePersonal care & cosmeticsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
653SewingTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Beta-3 adrenergic receptor structureClick to view 3D structureBeta-3 adrenergic receptorP13945HumansPredicted (SEA)423.344
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)984.637
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)881.097
Click to view 3D structureAlkaline ceramidase 2Q5QJU3HumansPredicted (SEA)97.0001
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)820.686
Click to view 3D structurePhosphodiesteraseQ53I60Trypanosoma cruziPredicted (SEA)9.03051
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)3543.93
Aldo-keto reductase family 1 member C3 structureClick to view 3D structureAldo-keto reductase family 1 member C3P42330HumansPredicted (SEA)421.242
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)4576.44
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)1546.55
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)958.246
Click to view 3D structureMetabotropic glutamate receptor 6P35349Rattus norvegicusPredicted (SEA)40.1702
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)990.476
Cytochrome P450 2C8 structureClick to view 3D structureCytochrome P450 2C8P10632HumansPredicted (SEA)1950.67
Beta-1 adrenergic receptor structureClick to view 3D structureBeta-1 adrenergic receptorP08588HumansPredicted (SEA)958.09
Click to view 3D structureMetabotropic glutamate receptor 4P31423Rattus norvegicusPredicted (SEA)52.4704
Click to view 3D structureLeucyl-tRNA synthetase, putativeQ386D9Trypanosoma brucei brucei (strain 927/4 GUTat10.1)Predicted (SEA)4.35956
Prostaglandin D2 receptor 2 structureClick to view 3D structureProstaglandin D2 receptor 2Q9Y5Y4HumansPredicted (SEA)80.2626
Potassium voltage-gated channel subfamily B member 1 structureClick to view 3D structurePotassium voltage-gated channel subfamily B member 1Q14721HumansPredicted (SEA)27.7143
Click to view 3D structureProstaglandin D2 receptorQ13258HumansPredicted (SEA)180.999
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)4013.75
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)4538.92
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)3026.23
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)510.302
Click to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)414.858
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available