3,5-Bis(tert-butyl)toluene (CED0181533)

Record Information

Version

1.0

Creation Date

2026-04-03 15:01:39 UTC

Update Date

2026-04-03 15:01:39 UTC

SynCED ID

CED0181533

Secondary Accession Numbers

CHEM065246

Identification

Common Name

3,5-Bis(tert-butyl)toluene

Class

Small Molecule

Description

3,5-Bis(tert-butyl)toluene is an organic compound with the formula C15H24 and an average molecular weight of 204.36 g/mol. 3,5-Bis(tert-butyl)toluene belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. This substance is further classified as a benzenoid. The compound has been identified in or released from three recorded sources. These include household items, specifically watch chains, as well as electrical and electronic equipment such as discharge lamps and antennas.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₂₄

Average Molecular Mass

204.357 g/mol

Monoisotopic Mass

204.188 g/mol

CAS Registry Number

15181-11-0

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C

InChI Identifier

InChI=1S/C15H24/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7/h8-10H,1-7H3

InChI Key

WIXDSJRJFDWTNY-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2339.0 Log mg/kg [1300:4200]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000506	Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.	Electrical & Electronic Equipment	PubChem
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000514	Discharge Lamps?Discharge lamps, including fluorescent and high-intensity discharge (HID) lamps, are commonly used for lighting applications due to their energy efficiency and brightness.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000577	Watch Chains?Watch chains, often made from various metals and synthetic materials, can be a source of chemical contamination due to the presence of coatings, adhesives, and plasticizers used in their manufacturing.	Household items	PubChem
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	PubChem
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	Textiles, leather & furnishings	PubChem
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.24 Low confidence Statistical Significance 0.4555 Supporting Reference Compounds 174 E-value 3546.03
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.24 Low confidence Statistical Significance 0.8804 Supporting Reference Compounds 906 E-value 6853.77
Click to view 3D structure	Dual specificity protein kinase CLK2	P49760	Humans	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.24 Low confidence Statistical Significance 0.8622 Supporting Reference Compounds 727 E-value 6712.0
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.207 Low confidence Statistical Significance 0.8793 Supporting Reference Compounds 955 E-value 6845.67
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.24 Low confidence Statistical Significance 0.7993 Supporting Reference Compounds 536 E-value 6222.49
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.207 Low confidence Statistical Significance 0.9226 Supporting Reference Compounds 1274 E-value 7182.29
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P12527	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.2 Low confidence Statistical Significance 0.2777 Supporting Reference Compounds 78 E-value 2161.87
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.207 Low confidence Statistical Significance 0.8905 Supporting Reference Compounds 953 E-value 6932.78
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.25 Low confidence Statistical Significance 0.9727 Supporting Reference Compounds 1538 E-value 7572.24
Click to view 3D structure	Porphobilinogen deaminase	P08397	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.261 Low confidence Statistical Significance 5.00e-05 Supporting Reference Compounds 1 E-value 0.389246
Click to view 3D structure	5-hydroxytryptamine receptor 1D	P28221	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.353 Statistical Significance 0.1583 Supporting Reference Compounds 365 E-value 1232.12
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 2	P11507	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.24 Low confidence Statistical Significance 7.60e-04 Supporting Reference Compounds 1 E-value 5.91654
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.353 Statistical Significance 0.1955 Supporting Reference Compounds 376 E-value 1522.11
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.435 Statistical Significance 0.2289 Supporting Reference Compounds 472 E-value 1782.36
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28222	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.353 Statistical Significance 0.3509 Supporting Reference Compounds 337 E-value 2731.65
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.24 Low confidence Statistical Significance 0.7613 Supporting Reference Compounds 742 E-value 5926.51
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.276 Low confidence Statistical Significance 0.4101 Supporting Reference Compounds 226 E-value 3192.36
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.276 Low confidence Statistical Significance 0.4108 Supporting Reference Compounds 227 E-value 3197.73
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.25 Low confidence Statistical Significance 0.9071 Supporting Reference Compounds 1130 E-value 7061.94
Click to view 3D structure	Short transient receptor potential channel 4	Q9QUQ5	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.304 Statistical Significance 0.4314 Supporting Reference Compounds 128 E-value 3358.57
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.207 Low confidence Statistical Significance 0.6884 Supporting Reference Compounds 487 E-value 5359.14
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.304 Statistical Significance 0.0038 Supporting Reference Compounds 15 E-value 29.5049
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.25 Low confidence Statistical Significance 0.9054 Supporting Reference Compounds 793 E-value 7048.78
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.222 Low confidence Statistical Significance 0.6903 Supporting Reference Compounds 425 E-value 5374.09
Click to view 3D structure	UDP-glucuronosyltransferase 1A4	P22310	Humans	Predicted (SEA)	Prediction Confidence Score 0.195 Applicability Domain 0.195 Low confidence Statistical Significance 0.0012 Supporting Reference Compounds 1 E-value 9.18621