Terephthalic acid, diisobutyl ester (CED0025561)

Record Information
Version1.0
Creation Date2026-04-03 16:30:15 UTC
Update Date2026-08-19 17:00:42 UTC
Accession NumberCHEM066085
Identification
Common NameTerephthalic acid, diisobutyl ester
ClassSmall Molecule
Description
Terephthalic acid, diisobutyl ester is an organic compound with the formula C16H22O4 and an average molecular weight of 278.35 g/mol. Terephthalic acid, diisobutyl ester belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This substance has been recorded in two sources: indoor air via air, dust, and atmospheric transport, and the preparation of vinegar within food, food processing, and cookware. The recorded route of exposure for this compound is inhalation.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC16H22O4
Average Molecular Mass278.348 g/mol
Monoisotopic Mass278.152 g/mol
CAS Registry Number18699-48-4
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(C)COC(=O)C1=CC=C(C=C1)C(=O)OCC(C)C
InChI IdentifierInChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-5-7-14(8-6-13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3
InChI KeyLQKWPGAPADIOSS-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
5065.0Log mg/kg[2800:9000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
19Indoor airAir, dust & atmospheric transportNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
604Pest AttractantsAgriculture & land managementNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)144.099
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)123.78
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)160.603
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)97.7786
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)144.332
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)73.5675
Click to view 3D structureCyclic nucleotide-gated channel alpha-1Q00194Bos taurusPredicted (SEA)0.856341
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)99.9584
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)48.1108
Click to view 3D structureBeta-1 adrenergic receptorB0FL73Cavia porcellusPredicted (SEA)12.4559
Click to view 3D structureBeta-2 adrenergic receptorQ8K4Z4Cavia porcellusPredicted (SEA)16.2705
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)84.7
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)551.328
Sentrin-specific protease 7 structureClick to view 3D structureSentrin-specific protease 7Q9BQF6HumansPredicted (SEA)154.453
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)53.3267
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)334.985
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)177.885
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)298.941
Click to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)148.303
Click to view 3D structureProstaglandin G/H synthase 2P79208Ovis ariesPredicted (SEA)50.9134
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)2120.22
Click to view 3D structureAquaporin-9Q9JJJ3Mus musculusPredicted (SEA)35.8106
Click to view 3D structureAquaporin-3Q8R2N1Mus musculusPredicted (SEA)35.8106
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)1271.98
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)1431.26
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available