Phenol, 4,4',4'-[(2,4,6-Trimethyl-1,3,5-Benzenet (CED0154754)

Record Information

Version

1.0

Creation Date

2016-05-19 03:24:54 UTC

Update Date

2026-08-22 19:34:29 UTC

Accession Number

CHEM010591

Identification

Common Name

Phenol, 4,4',4'-[(2,4,6-Trimethyl-1,3,5-Benzenet

Class

Small Molecule

Description

Phenol, 4,4',4'-[(2,4,6-Trimethyl-1,3,5-Benzenet belongs to the linear diarylheptanoids, a subclass of diarylheptanoids within the organic compounds. With an average molecular weight of 775.22 g/mol, Phenol, 4,4',4'-[(2,4,6-Trimethyl-1,3,5-Benzenet is a heavy molecule with the formula C54H78O3. Industrially, this compound is utilized as an antioxidant and a stabilizing agent. The compound has been identified in 17 recorded sources. Within electrical and electronic equipment, it is found in antennas, coils, communication cables or conductors, discharge lamps, and electric switches, among six other items. It is also detected in drinking water and water supply systems, as well as household cleaning and consumer products such as cigar cigarettes. In the category of food, food processing, and cookware, it appears in processing meats and food contact materials. Additionally, it is found in household items including watch chains and credit card holders. Recorded routes of exposure for this substance include inhalation, oral ingestion, and touch.

Contaminant Type

Tertiary butyl phenols

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3,5-Trimethyl-2,4,6-tris(3,5-ditert-butyl-4- hydroxybenzyl)benzene	MeSH
Ionox-330	MeSH
Ionox 330	MeSH
Irganox-1330	MeSH
Irganox 1330	MeSH

Chemical Formula

C₅₄H₇₈O₃

Average Molecular Mass

775.215 g/mol

Monoisotopic Mass

774.595 g/mol

CAS Registry Number

1709-70-2

IUPAC Name

4-({3,5-bis[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl}methyl)-2,6-di-tert-butylphenol

Traditional Name

ethanox 330

SMILES

CC1=C(CC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)C(C)=C(CC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)C(C)=C1CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

InChI Identifier

InChI=1S/C54H78O3/c1-31-37(22-34-25-40(49(4,5)6)46(55)41(26-34)50(7,8)9)32(2)39(24-36-29-44(53(16,17)18)48(57)45(30-36)54(19,20)21)33(3)38(31)23-35-27-42(51(10,11)12)47(56)43(28-35)52(13,14)15/h25-30,55-57H,22-24H2,1-21H3

InChI Key

VSAWBBYYMBQKIK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Diphenylmethane
Phenylpropane
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic 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	6.9e-06 g/L	ALOGPS
logP	9.37	ALOGPS
logP	18.15	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Acidic)	10.91	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	248.33 m³·mol⁻¹	ChemAxon
Polarizability	94.71 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0000000900-ba0d8d2e67a6dc5e0eb8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-016r-0050070900-fff29a1c5d55ace23823	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fs2-0446091600-59684a7ce0a5e5e44902	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0000000900-eb05c7acfa2e7626c093	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0000000900-c613123bde81a7a713c1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0aor-0020030900-04507c72020b780c6105	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
1615.0	Log mg/kg	[910:2900]	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
233	Brushes	Personal care & cosmetics	Not Available
491		Industrial manufacturing & chemical processing	Not Available
494	Food contact materials	Food, food processing & cookware	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
517	Electric Switches	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
527	Magnets	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
572	Credit Card Holders	Household items	Not Available
577	Watch Chains	Household items	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
624	Merry Go Rounds	Recreation & sports surfaces	Not Available
626	Rocking Horses	Recreation & sports surfaces	Not Available
630	Toys	Recreation & sports surfaces	Not Available
635	Buttons	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
658	Touch Fasteners	Textiles, leather & furnishings	Not Available
659	Transfer Printing	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	Polyunsaturated fatty acid 5-lipoxygenase	P12527	Rattus norvegicus	Predicted (SEA)	21.9535
Click to view 3D structure	Prostaglandin G/H synthase 2	Q05769	Mus musculus	Predicted (SEA)	8.40772
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	26.5466
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	83.2987
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	498.702
Click to view 3D structure	Short transient receptor potential channel 4	Q9QUQ5	Mus musculus	Predicted (SEA)	177.574
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	289.677
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	1419.42
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	2388.49
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	1263.8
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	1532.23
Click to view 3D structure	Tyrosinase	P14679	Humans	Predicted (SEA)	57.9977
Click to view 3D structure	5-hydroxytryptamine receptor 1D	P28221	Humans	Predicted (SEA)	1698.59
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	3156.24
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	Oryctolagus cuniculus	Predicted (SEA)	6.77288
Click to view 3D structure	CDGSH iron-sulfur domain-containing protein 1	Q9NZ45	Humans	Predicted (SEA)	32.3853
Click to view 3D structure	Dihydrofolate reductase	P0ABQ4	Escherichia coli (strain K12)	Predicted (SEA)	199.917
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	1519.54
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	2534.69
Click to view 3D structure	Bifunctional dihydrofolate reductase-thymidylate synthase	Q27713	Plasmodium berghei str. ANKA	Predicted (SEA)	29.972
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	2094.07
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28222	Humans	Predicted (SEA)	2413.4
Click to view 3D structure	Nuclear receptor subfamily 1 group I member 2	O75469	Humans	Predicted (SEA)	914.495
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	3128.92
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	2408.5