Phenol, 4-(1,1-dimethylethyl)-2,5-dimethyl- (CED0177270)

Record Information

Version

1.0

Creation Date

2026-04-03 07:20:16 UTC

Update Date

2026-08-18 19:44:36 UTC

SynCED ID

CED0177270

Secondary Accession Numbers

CHEM062677

Identification

Common Name

Phenol, 4-(1,1-dimethylethyl)-2,5-dimethyl-

Class

Small Molecule

Description

Phenol, 4-(1,1-dimethylethyl)-2,5-dimethyl- is an organic compound with the formula C12H18O1 and an average molecular weight of 178.28 g/mol. Phenol, 4-(1,1-dimethylethyl)-2,5-dimethyl- belongs to the xylenes, a subclass of benzene and substituted derivatives within the organic compounds. It is categorized under the superclass of benzenoids. This substance has been found in or released from indoor air, which is a recorded source of air, dust, and atmospheric transport. The recorded route of exposure for this compound is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₁₈O₁

Average Molecular Mass

178.275 g/mol

Monoisotopic Mass

178.136 g/mol

CAS Registry Number

17696-37-6

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1=CC(O)=C(C)C=C1C(C)(C)C

InChI Identifier

InChI=1S/C12H18O/c1-8-7-11(13)9(2)6-10(8)12(3,4)5/h6-7,13H,1-5H3

InChI Key

ZSPDYHQYQUPC-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1408.0 Log mg/kg [790:2500]	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
CEDs000019	Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.	Air, dust & atmospheric transport	Not Available
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
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

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 0.291 Applicability Domain 0.323 Statistical Significance 0.0127 Supporting Reference Compounds 136 E-value 98.7907
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P12527	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.306 Statistical Significance 0.0077 Supporting Reference Compounds 78 E-value 59.7882
Click to view 3D structure	Short transient receptor potential channel 4	Q9QUQ5	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.522 Statistical Significance 0.0135 Supporting Reference Compounds 128 E-value 104.863
Click to view 3D structure	Prostaglandin G/H synthase 2	Q05769	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.306 Statistical Significance 0.0039 Supporting Reference Compounds 43 E-value 30.5169
Click to view 3D structure	Glutathione reductase	P41921	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.313 Statistical Significance 3.00e-05 Supporting Reference Compounds 2 E-value 0.233548
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.522 Statistical Significance 2.10e-04 Supporting Reference Compounds 15 E-value 1.63483
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 3	Q93084	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.522 Statistical Significance 1.80e-04 Supporting Reference Compounds 3 E-value 1.40129
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.289 Low confidence Statistical Significance 0.0764 Supporting Reference Compounds 201 E-value 595.157
Click to view 3D structure	Thioredoxin reductase 2, mitochondrial	Q9Z0J5	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 1.00e-04 Supporting Reference Compounds 1 E-value 0.778492
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.462 Statistical Significance 0.1821 Supporting Reference Compounds 472 E-value 1417.48
Click to view 3D structure	Tyrosinase	P14679	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.462 Statistical Significance 0.0069 Supporting Reference Compounds 29 E-value 53.716
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 2	P11507	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.241 Low confidence Statistical Significance 7.60e-04 Supporting Reference Compounds 1 E-value 5.91654
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.318 Statistical Significance 0.3037 Supporting Reference Compounds 487 E-value 2364.36
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.313 Statistical Significance 0.7946 Supporting Reference Compounds 1538 E-value 6186.29
Click to view 3D structure	17-beta-hydroxysteroid dehydrogenase type 1	P14061	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.282 Low confidence Statistical Significance 0.0168 Supporting Reference Compounds 42 E-value 130.631
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.318 Statistical Significance 0.74 Supporting Reference Compounds 1130 E-value 5761.08
Click to view 3D structure	Nuclear receptor subfamily 1 group I member 2	O75469	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.429 Statistical Significance 0.1125 Supporting Reference Compounds 146 E-value 875.492
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.275 Low confidence Statistical Significance 0.1284 Supporting Reference Compounds 106 E-value 999.74
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.318 Statistical Significance 0.5521 Supporting Reference Compounds 686 E-value 4298.06
Click to view 3D structure	17-beta-hydroxysteroid dehydrogenase type 2	P37059	Humans	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.282 Low confidence Statistical Significance 0.0347 Supporting Reference Compounds 44 E-value 269.981
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.318 Statistical Significance 0.4489 Supporting Reference Compounds 376 E-value 3494.57
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.318 Statistical Significance 0.5505 Supporting Reference Compounds 536 E-value 4285.99
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P12530	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.241 Low confidence Statistical Significance 0.0352 Supporting Reference Compounds 47 E-value 273.718
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	O75762	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.323 Statistical Significance 0.1041 Supporting Reference Compounds 70 E-value 810.255
Click to view 3D structure	Beta-ketoacyl-ACP-synthase III	O77078	Plasmodium falciparum	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.209 Low confidence Statistical Significance 0.0115 Supporting Reference Compounds 1 E-value 89.2931