4-butan-2-yl-2,6-ditert-butylphenol (CED0069289)

Record Information

Version

1.0

Creation Date

2016-05-19 03:25:45 UTC

Update Date

2026-08-20 01:27:26 UTC

SynCED ID

CED0069289

Secondary Accession Numbers

CHEM010637

Identification

Common Name

4-butan-2-yl-2,6-ditert-butylphenol

Class

Small Molecule

Description

4-butan-2-yl-2,6-ditert-butylphenol (C18H30O) is an organic compound with an average molecular weight of 262.44 g/mol. 4-butan-2-yl-2,6-ditert-butylphenol belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. This compound is used as an industrial antioxidant. It has been recorded as being released from food contact materials used in food, food processing, and cookware. Exposure routes for this substance include touch, oral ingestion, and inhalation.

Contaminant Type

Tertiary butyl phenols

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₃₀O

Average Molecular Mass

262.437 g/mol

Monoisotopic Mass

262.230 g/mol

CAS Registry Number

17540-75-9

IUPAC Name

4-(butan-2-yl)-2,6-di-tert-butylphenol

Traditional Name

2,6-di-tert-butyl-4-(sec-butyl)phenol

SMILES

CCC(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

InChI Identifier

InChI=1S/C18H30O/c1-9-12(2)13-10-14(17(3,4)5)16(19)15(11-13)18(6,7)8/h10-12,19H,9H2,1-8H3

InChI Key

BFZOTKYPSZSDEV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Phenol
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	0.0016 g/L	ALOGPS
logP	6.16	ALOGPS
logP	6.45	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.52	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	84.16 m³·mol⁻¹	ChemAxon
Polarizability	33.04 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-03di-0090000000-1afb2a297f05f039ef72	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08fr-3190000000-e088ce379cf60d1b9b25	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9130000000-1e27fac006bf3aff64da	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0090000000-2fcd630a0949b4a3f7d6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0090000000-a3f94995b47891591d7a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06u2-1190000000-3bfcea33ba3ad77aedb7	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1392.0 Log mg/kg [780:2500]	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
CEDs000491		Industrial manufacturing & chemical processing	Not Available
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
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
CEDs000604	Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.	Agriculture & land management	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000638	Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.	Textiles, leather & furnishings	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
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
CEDs000657	Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.	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
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	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	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.353 Applicability Domain 0.372 Statistical Significance 0.0029 Supporting Reference Compounds 136 E-value 22.732
Click to view 3D structure	Prostaglandin G/H synthase 2	Q05769	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.353 Applicability Domain 0.372 Statistical Significance 0.001 Supporting Reference Compounds 43 E-value 8.09632
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P12527	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.35 Applicability Domain 0.368 Statistical Significance 0.0028 Supporting Reference Compounds 78 E-value 21.9535
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.307 Applicability Domain 0.372 Statistical Significance 0.0136 Supporting Reference Compounds 201 E-value 105.719
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.333 Statistical Significance 0.0197 Supporting Reference Compounds 106 E-value 153.674
Click to view 3D structure	Tyrosinase	P14679	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.483 Statistical Significance 0.0034 Supporting Reference Compounds 29 E-value 26.3909
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P16050	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.306 Statistical Significance 0.0103 Supporting Reference Compounds 46 E-value 80.029
Click to view 3D structure	Short transient receptor potential channel 4	Q9QUQ5	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.379 Statistical Significance 0.0905 Supporting Reference Compounds 128 E-value 704.925
Click to view 3D structure	Beta-2 adrenergic receptor	P07550	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.275 Low confidence Statistical Significance 0.1379 Supporting Reference Compounds 258 E-value 1073.23
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX12	P18054	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.306 Statistical Significance 0.0079 Supporting Reference Compounds 31 E-value 61.5787
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.379 Statistical Significance 6.60e-04 Supporting Reference Compounds 15 E-value 5.13805
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.286 Low confidence Statistical Significance 0.2453 Supporting Reference Compounds 487 E-value 1909.88
Click to view 3D structure	Nuclear receptor subfamily 1 group I member 2	O75469	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.372 Statistical Significance 0.0507 Supporting Reference Compounds 146 E-value 394.929
Click to view 3D structure	Beta-2 adrenergic receptor	Q28044	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.275 Low confidence Statistical Significance 0.0025 Supporting Reference Compounds 16 E-value 19.1509
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.483 Statistical Significance 0.2474 Supporting Reference Compounds 472 E-value 1925.99
Click to view 3D structure	Taste receptor type 2 member 50	P59544	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.233 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 1 E-value 12.378
Click to view 3D structure	Taste receptor type 2 member 45	P59539	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.233 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 1 E-value 12.378
Click to view 3D structure	Taste receptor type 2 member 42	Q7RTR8	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.233 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 1 E-value 12.378
Click to view 3D structure	Taste receptor type 2 member 41	P59536	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.233 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 1 E-value 12.378
Click to view 3D structure	Taste receptor type 2 member 7	Q9NYW3	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.233 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 1 E-value 12.378
Click to view 3D structure	Taste receptor type 2 member 30	P59541	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.233 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 1 E-value 12.378
Click to view 3D structure	Taste receptor type 2 member 60	P59551	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.233 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 1 E-value 12.378
Click to view 3D structure	Taste receptor type 2 member 19	P59542	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.233 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 1 E-value 12.378
Click to view 3D structure	Taste receptor type 2 member 20	P59543	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.233 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 1 E-value 12.378
Click to view 3D structure	Taste receptor type 2 member 1	Q9NYW7	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.233 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 1 E-value 12.378