3,5-Di-tert-butyl-4-hydroxybenzaldehyde (CED0017018)

Record Information

Version

1.0

Creation Date

2016-05-22 07:18:16 UTC

Update Date

2026-08-19 12:14:00 UTC

SynCED ID

CED0017018

Secondary Accession Numbers

CHEM020657

Identification

Common Name

3,5-Di-tert-butyl-4-hydroxybenzaldehyde

Class

Small Molecule

Description

3,5-Di-tert-butyl-4-hydroxybenzaldehyde is an organic compound with the chemical formula C15H22O2 and an average molecular weight of 234.34 g/mol. 3,5-Di-tert-butyl-4-hydroxybenzaldehyde belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This compound is associated with food, food processing, and cookware, specifically as a food contact material. Recorded exposure routes for this substance include inhalation, oral ingestion, and touch. In the context of plastics, 3,5-Di-tert-butyl-4-hydroxybenzaldehyde is released from polypropylene, polyamide, and polycarbonate. It is also present in polyvinyl chloride and polyethylene terephthalate. Findings regarding its presence or release in polyurethane and poly(ether-sulfone) remain inconclusive.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
BHT-CHO	HMDB
2,6-Di-tert-butyl-4-formylphenol	HMDB
3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzaldehyde	HMDB
4-Formyl-2,6-di-tert-butylphenol	HMDB
4-Hydroxy-3,5-di-tert-butylbenzaldehyde	HMDB
3,5-Di-tert-butyl-4-hydroxybenzaldehyde	HMDB

Chemical Formula

C₁₅H₂₂O₂

Average Molecular Mass

234.339 g/mol

Monoisotopic Mass

234.162 g/mol

CAS Registry Number

1620-98-0

IUPAC Name

3,5-di-tert-butyl-4-hydroxybenzaldehyde

Traditional Name

3,5-di-tert-butyl-4-hydroxybenzaldehyde

SMILES

CC(C)(C)C1=CC(C=O)=CC(=C1O)C(C)(C)C

InChI Identifier

InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3

InChI Key

DOZRDZLFLOODMB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Hydroxybenzaldehydes

Alternative Parents

Substituents

Hydroxybenzaldehyde
Phenylpropane
Benzoyl
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxide
Hydrocarbon derivative
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	0.042 g/L	ALOGPS
logP	4.47	ALOGPS
logP	4.47	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.59	ChemAxon
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	71.95 m³·mol⁻¹	ChemAxon
Polarizability	27.43 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 GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0090000000-2c991b2e45e9d7f068ec	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002r-1690000000-d79b8ed5d047d3b089e4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a5i-9880000000-90b4746c09e146631cd0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-fad9e20ea6c96fddad43	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0190000000-8f081ea411cd3c3ae483	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fc0-2970000000-55d230157bae7438bf58	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-9087f47ed0ae51229a17	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-400e602157ce1eab0ce2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kr-0950000000-c2fdca009d989142e2df	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-1490000000-2635b56a0da1455cd7bd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4r-3890000000-f40569a3b6711fb5bb6c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05ai-6900000000-b42c795013899011a284	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1599.0 Log mg/kg [900:2800]	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
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000494	Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.	Food, food processing & cookware	Not Available
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
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
CEDs000578	Making Cigars?The process of making cigars involves several steps, including the cultivation of tobacco, fermentation, and the application of various additives to enhance flavor and preservation.	Industrial manufacturing & chemical processing	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000604	Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.	Agriculture & land management	PubChem
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	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
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	PubChem
CEDs000630	Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.	Recreation & sports surfaces	PubChem
CEDs000652	Ropes?Ropes manufactured from synthetic fibers, such as polypropylene, nylon, and polyester, are widely used in various applications, including marine, construction, and outdoor activities.	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
CEDs02593	House Dust	Air, dust & atmospheric transport	PMC10116588

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	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.413 Applicability Domain 0.45 Statistical Significance 0.0012 Supporting Reference Compounds 136 E-value 9.03051
Click to view 3D structure	Prostaglandin G/H synthase 2	Q05769	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.411 Applicability Domain 0.45 Statistical Significance 6.30e-04 Supporting Reference Compounds 43 E-value 4.9045
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P12527	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.403 Applicability Domain 0.429 Statistical Significance 0.0013 Supporting Reference Compounds 78 E-value 10.1982
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.346 Applicability Domain 0.429 Statistical Significance 0.0056 Supporting Reference Compounds 201 E-value 43.5956
Click to view 3D structure	Catechol O-methyltransferase	Q99028	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.371 Statistical Significance 2.80e-04 Supporting Reference Compounds 2 E-value 2.17978
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.4 Statistical Significance 0.0082 Supporting Reference Compounds 106 E-value 63.525
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.538 Statistical Significance 0.0754 Supporting Reference Compounds 472 E-value 586.905
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.563 Statistical Significance 0.2321 Supporting Reference Compounds 1158 E-value 1806.65
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.429 Statistical Significance 0.291 Supporting Reference Compounds 1301 E-value 2265.33
Click to view 3D structure	Tyrosinase	P14679	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.538 Statistical Significance 0.0033 Supporting Reference Compounds 29 E-value 25.6124
Click to view 3D structure	CDGSH iron-sulfur domain-containing protein 1	Q9NZ45	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.421 Statistical Significance 0.002 Supporting Reference Compounds 22 E-value 15.4141
Click to view 3D structure	Nuclear receptor subfamily 1 group I member 2	O75469	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.474 Statistical Significance 0.0201 Supporting Reference Compounds 146 E-value 156.71
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.423 Statistical Significance 3.00e-04 Supporting Reference Compounds 15 E-value 2.33548
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.357 Statistical Significance 0.1132 Supporting Reference Compounds 315 E-value 880.942
Click to view 3D structure	L-lactate dehydrogenase B chain	P16125	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 1.50e-04 Supporting Reference Compounds 1 E-value 1.16774
Click to view 3D structure	Short transient receptor potential channel 4	Q9QUQ5	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.423 Statistical Significance 0.0672 Supporting Reference Compounds 128 E-value 523.069
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.25 Low confidence Statistical Significance 0.1292 Supporting Reference Compounds 343 E-value 1005.97
Click to view 3D structure	Receptor tyrosine-protein kinase erbB-2	P04626	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.459 Statistical Significance 0.3518 Supporting Reference Compounds 674 E-value 2738.81
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 3	Q93084	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.423 Statistical Significance 2.50e-04 Supporting Reference Compounds 3 E-value 1.94623
Click to view 3D structure	Insulin-like growth factor 1 receptor	P08069	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.421 Statistical Significance 0.4186 Supporting Reference Compounds 785 E-value 3258.85
Click to view 3D structure	Catechol O-methyltransferase	P22734	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.371 Statistical Significance 0.0036 Supporting Reference Compounds 15 E-value 28.3371
Click to view 3D structure	Eukaryotic elongation factor 2 kinase	O00418	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.563 Statistical Significance 0.2757 Supporting Reference Compounds 263 E-value 2146.15
Click to view 3D structure	Xanthine dehydrogenase/oxidase	P80457	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.371 Statistical Significance 0.0106 Supporting Reference Compounds 29 E-value 82.2866
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.233 Low confidence Statistical Significance 0.1506 Supporting Reference Compounds 182 E-value 1172.72
Click to view 3D structure	Prostaglandin G/H synthase 2	P79208	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.45 Statistical Significance 0.0362 Supporting Reference Compounds 50 E-value 282.126