Peroxide, (3,3,5-trimethylcyclohexylidene)bis[(1,1-dimethylethyl) (CED0128975)

Record Information

Version

1.0

Creation Date

2016-05-19 04:15:20 UTC

Update Date

2026-08-19 22:27:22 UTC

Accession Number

CHEM013609

Identification

Common Name

Peroxide, (3,3,5-trimethylcyclohexylidene)bis[(1,1-dimethylethyl)

Class

Small Molecule

Description

Peroxide, (3,3,5-trimethylcyclohexylidene)bis[(1,1-dimethylethyl) is a chemical compound with the formula C17H34O4 and an average molecular weight of 302.45 g/mol. Peroxide, (3,3,5-trimethylcyclohexylidene)bis[(1,1-dimethylethyl) belongs to the organic peroxides, a subclass of organic oxides within the organic compounds. In industrial applications, this substance serves as a catalyst, a chemical reaction regulator, and a hardener. It has been identified in 18 recorded sources, including building and construction materials such as tents or canopies, and drinking water and water supply systems. It is also found in food contact materials and food processing environments, specifically in the processing of meats and the preparation of wine or sparkling wine. Additionally, the compound is released from electrical and electronic equipment, including coils, antennas, discharge lamps, adjustable resistors, and communication cables or conductors, among eight other sources. Recorded routes of exposure to the compound include oral ingestion, inhalation, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
BBTC	MeSH
DTBP	MeSH
Di-tert-butylperoxy-3,3,5-trimethylcyclohexane peroxide	MeSH
1,1-Bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane	MeSH

Chemical Formula

C₁₇H₃₄O₄

Average Molecular Mass

302.455 g/mol

Monoisotopic Mass

302.246 g/mol

CAS Registry Number

6731-36-8

IUPAC Name

1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane

Traditional Name

1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane

SMILES

CC1CC(C)(C)CC(C1)(OOC(C)(C)C)OOC(C)(C)C

InChI Identifier

InChI=1S/C17H34O4/c1-13-10-16(8,9)12-17(11-13,20-18-14(2,3)4)21-19-15(5,6)7/h13H,10-12H2,1-9H3

InChI Key

NALFRYPTRXKZPN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkyl peroxides. These are organic compounds containing a peroxide group substituted by two alkyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organic oxides

Sub Class

Organic peroxides

Direct Parent

Dialkyl peroxides

Alternative Parents

Substituents

Dialkyl peroxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

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

Property	Value	Source
Water Solubility	0.0034 g/L	ALOGPS
logP	5.49	ALOGPS
logP	5.27	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	36.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	83.81 m³·mol⁻¹	ChemAxon
Polarizability	35.7 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-2069000000-6d8778bf0602ceb5ae13	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0btc-5950000000-9b057e10770e6ce73656	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0aba-9100000000-6d6b59d19b411b950586	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0029000000-f41ecbdea00d8c68afdd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ufr-3198000000-63f126ae6cad31e381fe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9000000000-128ef3cdf090bdb5fc55	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
6700.0	Log mg/kg	[3800:12000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
494	Food contact materials	Food, food processing & cookware	Not Available
503	Tents Or Canopies	Building & Construction	Not Available
504	Adjustable Resistors	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
516	Electric Hearing Aids	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
523	Gas Filled Discharge Tubes With Solid Cathode	Electrical & Electronic Equipment	Not Available
525	Line Transmission Systems	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
535	Superconducting Magnets And Superconducting Coils	Electrical & Electronic Equipment	Not Available
536	Superconductive Or Hyperconductive Conductors Cables Or Transmission Lines	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
585	Canoes And Kayaks	Marine, shipping & aquaculture	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
630	Toys	Recreation & sports surfaces	Not Available
635	Buttons	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
656	Snap Fasteners	Textiles, leather & furnishings	Not Available
661	Umbrellas	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

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	Spermidine synthase	Q6QA75	Sus scrofa	Predicted (SEA)	10.5875
Click to view 3D structure	Spermidine synthase	Q4CXJ6	Trypanosoma cruzi (strain CL Brener)	Predicted (SEA)	10.5875
Click to view 3D structure	Spermidine synthase	Q9NFS5	Plasmodium falciparum	Predicted (SEA)	10.5875
Click to view 3D structure	Ferritin heavy chain	P02794	Humans	Predicted (SEA)	51.1469
Click to view 3D structure	E3 ubiquitin-protein ligase CBL	P22681	Humans	Predicted (SEA)	1697.35
Click to view 3D structure	Sucrase-isomaltase, intestinal	P23739	Rattus norvegicus	Predicted (SEA)	269.903
Click to view 3D structure	Glyceraldehyde-3-phosphate dehydrogenase	P46406	Oryctolagus cuniculus	Predicted (SEA)	70.9985
Click to view 3D structure	Maltase-glucoamylase	O43451	Humans	Predicted (SEA)	3129.07
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	7678.97
Click to view 3D structure	Non-lysosomal glucosylceramidase	Q69ZF3	Mus musculus	Predicted (SEA)	254.801
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	7746.15
Click to view 3D structure	Lysosomal alpha-glucosidase	P10253	Humans	Predicted (SEA)	1473.3
Click to view 3D structure	G-protein coupled receptor 55	Q9Y2T6	Humans	Predicted (SEA)	7713.22
Click to view 3D structure	Sucrase-isomaltase, intestinal	P14410	Humans	Predicted (SEA)	1064.67
Click to view 3D structure	Tyrosine aminotransferase	P04694	Rattus norvegicus	Predicted (SEA)	880.942
Click to view 3D structure	11-beta-hydroxysteroid dehydrogenase type 2	P80365	Humans	Predicted (SEA)	7044.34
Click to view 3D structure	Non-lysosomal glucosylceramidase	Q9HCG7	Humans	Predicted (SEA)	1921.09
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	7773.95
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	7759.85
Click to view 3D structure	11-beta-hydroxysteroid dehydrogenase 1	P28845	Humans	Predicted (SEA)	7667.14
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	7780.25
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	7739.15
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	7739.15
Click to view 3D structure	G-protein coupled receptor 183	D4A7K7	Rattus norvegicus	Predicted (SEA)	418.517
Click to view 3D structure	Bile acid receptor	Q96RI1	Humans	Predicted (SEA)	7700.69