1,1-Dimethylethyl benzoate (CED0013836)

Record Information
Version1.0
Creation Date2026-04-04 13:56:48 UTC
Update Date2026-05-21 15:11:56 UTC
Accession NumberCHEM075130
Identification
Common Name1,1-Dimethylethyl benzoate
ClassSmall Molecule
Description
1,1-Dimethylethyl benzoate is an organic compound with the formula C11H14O2 and an average molecular weight of 178.23 g/mol. 1,1-Dimethylethyl benzoate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This substance is associated with six recorded sources. Within the category of electrical and electronic equipment, it is found in coils, electric switches, discharge lamps, and thin magnetic films. In the context of food, food processing, and cookware, it is released from food contact materials and is involved in fermentation processes for beer. Exposure to this compound may occur through oral, inhalation, or touch routes.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC11H14O2
Average Molecular Mass178.231 g/mol
Monoisotopic Mass178.099 g/mol
CAS Registry Number774-65-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(C)(C)OC(=O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
InChI KeyLYDRKKWPKKEMNZ-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
2651.0Log mg/kg[1500:4700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
233BrushesPersonal care & cosmeticsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
508CoilsElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)93.1077
Cathepsin S structureClick to view 3D structureCathepsin SP25774HumansPredicted (SEA)75.4359
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)149.315
Click to view 3D structureSortase AQ8CM62Streptococcus mutansPredicted (SEA)8.56341
Click to view 3D structureProcathepsin LP25975Bos taurusPredicted (SEA)33.7087
Cathepsin K structureClick to view 3D structureCathepsin KP43235HumansPredicted (SEA)104.084
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)3.81461
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)149.548
Click to view 3D structureLuciferin 4-monooxygenaseP08659Photinus pyralisPredicted (SEA)35.4992
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)14.8692
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)150.638
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)33.3195
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)118.642
Click to view 3D structureLiver carboxylesterase 1P12337Oryctolagus cuniculusPredicted (SEA)0.544945
Nicotinate phosphoribosyltransferase structureClick to view 3D structureNicotinate phosphoribosyltransferaseQ6XQN6HumansPredicted (SEA)3.34752
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)278.0
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)1009.47
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)218.834
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)129.541
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)74.1903
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)455.184
Papain structureClick to view 3D structurePapainP00784Carica papayaPredicted (SEA)93.3412
Click to view 3D structureMitochondrial import inner membrane translocase subunit TIM23P32897Saccharomyces cerevisiae S288cPredicted (SEA)31.5289
Krueppel-like factor 5 structureClick to view 3D structureKrueppel-like factor 5Q13887HumansPredicted (SEA)13.7793
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)534.902
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available