2,5-Di-tert-butylcyclohexa-2,5-diene-1,4-dione (CED0056030)

Record Information

Version

1.0

Creation Date

2016-05-22 04:56:38 UTC

Update Date

2026-08-19 06:59:28 UTC

Accession Number

CHEM018076

Identification

Common Name

2,5-Di-tert-butylcyclohexa-2,5-diene-1,4-dione

Class

Small Molecule

Description

2,5-Di-tert-butylcyclohexa-2,5-diene-1,4-dione is an organic compound with the formula C14H20O2 and an average molecular weight of 220.31 g/mol. 2,5-Di-tert-butylcyclohexa-2,5-diene-1,4-dione belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This substance has been found in or released from one recorded source: food, food processing & cookware (food contact materials). Recorded exposure routes for this compound include inhalation, oral, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,5-TBQ	MeSH
2,5-Di-tert-butylbenzoquinone	MeSH

Chemical Formula

C₁₄H₂₀O₂

Average Molecular Mass

220.312 g/mol

Monoisotopic Mass

220.146 g/mol

CAS Registry Number

2460-77-7

IUPAC Name

2,5-di-tert-butylcyclohexa-2,5-diene-1,4-dione

Traditional Name

2,5-di-tert-butylcyclohexa-2,5-diene-1,4-dione

SMILES

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

InChI Identifier

InChI=1S/C14H20O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8H,1-6H3

InChI Key

ZZYASVWWDLJXIM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

P-benzoquinones

Alternative Parents

Substituents

P-benzoquinone
Organic oxide
Hydrocarbon derivative
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	0.11 g/L	ALOGPS
logP	4.34	ALOGPS
logP	3.88	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	-8.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	66.99 m³·mol⁻¹	ChemAxon
Polarizability	25.46 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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	splash10-00di-0090000000-c808ece19a6cdc57b1e1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-2690000000-abc365f2420a5bac270a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-053r-9200000000-a524213a2079715a115b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0090000000-14363709fb77f6b018ee	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0190000000-1b766cdda944303499c8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02ai-8950000000-35b05972e48d773103fd	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
2608.0	Log mg/kg	[1500:4600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
494	Food contact materials	Food, food processing & cookware	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
606	Plant Growth Regulators	Agriculture & land management	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	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	245.147
Click to view 3D structure	Mannose-6-phosphate isomerase	P34949	Humans	Predicted (SEA)	110.702
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	209.025
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	2229.52
Click to view 3D structure	M-phase inducer phosphatase 2	P30305	Humans	Predicted (SEA)	417.895
Click to view 3D structure	Liver carboxylesterase 1	P12337	Oryctolagus cuniculus	Predicted (SEA)	45.1525
Click to view 3D structure	M-phase inducer phosphatase 1	P30304	Humans	Predicted (SEA)	138.182
Click to view 3D structure	Indoleamine 2,3-dioxygenase 1	P14902	Humans	Predicted (SEA)	2147.55
Click to view 3D structure	Eukaryotic elongation factor 2 kinase	O00418	Humans	Predicted (SEA)	5128.32
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 2	P11507	Rattus norvegicus	Predicted (SEA)	27.5586
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	5654.34
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	6186.99
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	5608.49
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	5584.9
Click to view 3D structure	Sentrin-specific protease 6	Q9GZR1	Humans	Predicted (SEA)	3525.4
Click to view 3D structure	Receptor-type tyrosine-protein phosphatase C	P08575	Humans	Predicted (SEA)	1999.48
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	6539.88
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	7474.38
Click to view 3D structure	Cysteine protease ATG4B	Q9Y4P1	Humans	Predicted (SEA)	3004.51
Click to view 3D structure	Sentrin-specific protease 8	Q96LD8	Humans	Predicted (SEA)	4430.48
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	7708.32
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	6360.59
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	6258.61
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	7628.52
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	5622.5