Octadecyl 3,5-Bis(tert-butyl)-4-hydroxybenzenep* (CED0175424)

Record Information
Version1.0
Creation Date2016-05-19 03:29:43 UTC
Update Date2026-08-22 11:49:23 UTC
Accession NumberCHEM010891
Identification
Common NameOctadecyl 3,5-Bis(tert-butyl)-4-hydroxybenzenep*
ClassSmall Molecule
Description
Octadecyl 3,5-Bis(tert-butyl)-4-hydroxybenzenep* belongs to the fatty alcohol esters, a subclass of fatty acyls within the organic compounds. With an average molecular weight of 530.88 g/mol, Octadecyl 3,5-Bis(tert-butyl)-4-hydroxybenzenep* is a heavy molecule. Its chemical formula is C35H62O3. In industrial and biological contexts, this compound serves as an antioxidant (PMC10857301, PMC7023587). Other industrial applications include its use as a fragrance (PMC10857301, PMC7023587), a heat stabilizer, and as processing aids not otherwise specified. The compound has been identified in 26 recorded sources. These include electrical and electronic equipment, specifically antennas, auxiliary devices, coils, communication cables or conductors, and discharge lamps, among 10 other items. It is also found in building and construction materials such as ceilings, fencing, stairs and ramps, and tents or canopies. Additionally, it is present in food, food processing and cookware, including food contact materials, cellar tools, and processing meats. Within household cleaning and consumer products, it is found in bleaching agents, soap detergents, and tobacco smoke filters. It has also been detected in drinking water and water supply. Recorded exposure routes for this compound include oral, inhalation, and touch.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
N-Octadecyl beta-(3',5'-di-tert-butyl-4'-hydroxyphenyl)propionateMeSH
Stearyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionateMeSH
Irganox 1076MeSH
Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoic acidGenerator
Chemical FormulaC35H62O3
Average Molecular Mass530.878 g/mol
Monoisotopic Mass530.470 g/mol
CAS Registry Number2082-79-3
IUPAC Nameoctadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate
Traditional Nameoctadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C
InChI IdentifierInChI=1S/C35H62O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7/h27-28,37H,8-26H2,1-7H3
InChI KeySSDSCDGVMJFTEQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • Phenylpropane
  • Phenol
  • Fatty acid ester
  • Benzenoid
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.1e-05 g/LALOGPS
logP10.19ALOGPS
logP12.54ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)10.75ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity164.34 m³·mol⁻¹ChemAxon
Polarizability71.07 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01q9-0090080000-a39f147ca1c70045adecNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0w29-2290000000-d3c7b0c488e9f2f31cacNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-06r6-5970100000-5af9acfb015e182062e6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-056r-0090070000-111b2d49abffa7cd2a0cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-056r-0090010000-91bc3a8b1b0ae45cc05bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-3090000000-fe3b7294672f76f892d6Not 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
5238.0Log mg/kg[2900:9300]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
115Drinking waterDrinking water & water supplyNot Available
233BrushesPersonal care & cosmeticsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
495CeilingsBuilding & ConstructionNot Available
496FencingBuilding & ConstructionNot Available
500Stairs And RampsBuilding & ConstructionNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
526LoudspeakersElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
543Cellar ToolsFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
589Life BuoysMarine, shipping & aquacultureNot Available
598Fertiliser DistributorsAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
626Rocking HorsesRecreation & sports surfacesNot Available
630ToysRecreation & sports surfacesNot Available
635ButtonsTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
658Touch FastenersTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)12.6116
Click to view 3D structureSqualene monooxygenaseP52020Rattus norvegicusPredicted (SEA)0.778492
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)656.503
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)47.0209
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)94.1976
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)81.041
Cytochrome P450 2B6 structureClick to view 3D structureCytochrome P450 2B6P20813HumansPredicted (SEA)29.1156
Cytochrome P450 2C8 structureClick to view 3D structureCytochrome P450 2C8P10632HumansPredicted (SEA)115.606
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)12.923
Putative P2Y purinoceptor 10 structureClick to view 3D structurePutative P2Y purinoceptor 10O00398HumansPredicted (SEA)4.98235
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)100.192
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)99.0242
Probable G-protein coupled receptor 34 structureClick to view 3D structureProbable G-protein coupled receptor 34Q9UPC5HumansPredicted (SEA)5.44945
Click to view 3D structurePhospholipase A2, membrane associatedP14422Oryctolagus cuniculusPredicted (SEA)2.64687
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)86.3348
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)674.797
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)1584.85
Click to view 3D structureAcidic phospholipase A2 CM-IP00602Naja mossambicaPredicted (SEA)18.606
Click to view 3D structureProbable G-protein coupled receptor 34Q9R1K6Mus musculusPredicted (SEA)3.73676
Probable G-protein coupled receptor 174 structureClick to view 3D structureProbable G-protein coupled receptor 174Q9BXC1HumansPredicted (SEA)3.42537
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)204.977
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)10.1982
Click to view 3D structurePutative P2Y purinoceptor 10Q8BFU7Mus musculusPredicted (SEA)3.81461
Click to view 3D structureMacrophage scavenger receptor types I and IIP30204Mus musculusPredicted (SEA)16.4262
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)22.3427
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID16386
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References