4-(2,4,4-Trimethyl-2-pentanyl)-1,2-benzenediol (CED0181385)

Record Information

Version

1.0

Creation Date

2016-06-03 11:09:11 UTC

Update Date

2026-08-19 07:27:02 UTC

SynCED ID

CED0181385

Secondary Accession Numbers

CHEM043671

Identification

Common Name

4-(2,4,4-Trimethyl-2-pentanyl)-1,2-benzenediol

Class

Small Molecule

Description

4-(2,4,4-Trimethyl-2-pentanyl)-1,2-benzenediol (C14H22O2) is a chemical compound with an average molecular weight of 222.33 g/mol. 4-(2,4,4-Trimethyl-2-pentanyl)-1,2-benzenediol belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. This compound is associated with air, dust, and atmospheric transport, specifically within indoor air. The recorded exposure route for this substance is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₂₂O₂

Average Molecular Mass

222.328 g/mol

Monoisotopic Mass

222.162 g/mol

CAS Registry Number

1139-46-4

IUPAC Name

4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol

Traditional Name

4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol

SMILES

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

InChI Identifier

InChI=1S/C14H22O2/c1-13(2,3)9-14(4,5)10-6-7-11(15)12(16)8-10/h6-8,15-16H,9H2,1-5H3

InChI Key

BOTKTAZUSYVSFF-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
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
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	0.2 g/L	ALOGPS
logP	4.41	ALOGPS
logP	4.39	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.46	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	66.91 m³·mol⁻¹	ChemAxon
Polarizability	25.83 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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-0190000000-099fc5132de8fe93fa1d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-5960000000-1a38f741b3c8391c3f5d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0229-9700000000-ba54a77ec821790e255c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0090000000-584c6b8b6496ef8db143	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0190000000-29d1b6fb2039464f5b79	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0706-1920000000-d0784baeabe3dc367022	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2655.0 Log mg/kg [1500:4700]	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	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
CEDs000686	Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.	Building & Construction	Not Available
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	Not Available
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	Not Available

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	Sarcoplasmic/endoplasmic reticulum calcium ATPase 2	P11507	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.333 Statistical Significance 1.40e-04 Supporting Reference Compounds 1 E-value 1.08989
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P12530	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.332 Applicability Domain 0.359 Statistical Significance 5.40e-04 Supporting Reference Compounds 47 E-value 4.20386
Click to view 3D structure	Beta-1 adrenergic receptor	P18090	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.313 Applicability Domain 0.324 Statistical Significance 0.0017 Supporting Reference Compounds 43 E-value 13.0787
Click to view 3D structure	Beta-1 adrenergic receptor	B0FL73	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.318 Statistical Significance 0.0018 Supporting Reference Compounds 37 E-value 14.3243
Click to view 3D structure	Beta-2 adrenergic receptor	Q8K4Z4	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.318 Statistical Significance 0.0022 Supporting Reference Compounds 48 E-value 17.5161
Click to view 3D structure	Alpha-2A adrenergic receptor	Q01338	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.306 Statistical Significance 1.00e-04 Supporting Reference Compounds 1 E-value 0.778492
Click to view 3D structure	Alpha-2C adrenergic receptor	Q01337	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.306 Statistical Significance 1.00e-04 Supporting Reference Compounds 1 E-value 0.778492
Click to view 3D structure	Beta-2 adrenergic receptor	P07550	Humans	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.316 Statistical Significance 0.014 Supporting Reference Compounds 258 E-value 108.755
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.324 Statistical Significance 0.0859 Supporting Reference Compounds 1103 E-value 668.958
Click to view 3D structure	Tyrosine-protein kinase Fyn	P06241	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.359 Statistical Significance 0.0869 Supporting Reference Compounds 707 E-value 676.743
Click to view 3D structure	Taste receptor type 2 member 50	P59544	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.3 Statistical Significance 4.20e-04 Supporting Reference Compounds 1 E-value 3.26967
Click to view 3D structure	Taste receptor type 2 member 45	P59539	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.3 Statistical Significance 4.20e-04 Supporting Reference Compounds 1 E-value 3.26967
Click to view 3D structure	Taste receptor type 2 member 42	Q7RTR8	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.3 Statistical Significance 4.20e-04 Supporting Reference Compounds 1 E-value 3.26967
Click to view 3D structure	Taste receptor type 2 member 41	P59536	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.3 Statistical Significance 4.20e-04 Supporting Reference Compounds 1 E-value 3.26967
Click to view 3D structure	Taste receptor type 2 member 7	Q9NYW3	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.3 Statistical Significance 4.20e-04 Supporting Reference Compounds 1 E-value 3.26967
Click to view 3D structure	Taste receptor type 2 member 30	P59541	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.3 Statistical Significance 4.20e-04 Supporting Reference Compounds 1 E-value 3.26967
Click to view 3D structure	Taste receptor type 2 member 60	P59551	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.3 Statistical Significance 4.20e-04 Supporting Reference Compounds 1 E-value 3.26967
Click to view 3D structure	Taste receptor type 2 member 19	P59542	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.3 Statistical Significance 4.20e-04 Supporting Reference Compounds 1 E-value 3.26967
Click to view 3D structure	Taste receptor type 2 member 20	P59543	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.3 Statistical Significance 4.20e-04 Supporting Reference Compounds 1 E-value 3.26967
Click to view 3D structure	Taste receptor type 2 member 1	Q9NYW7	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.3 Statistical Significance 4.20e-04 Supporting Reference Compounds 1 E-value 3.26967
Click to view 3D structure	Taste receptor type 2 member 40	P59535	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.3 Statistical Significance 4.20e-04 Supporting Reference Compounds 1 E-value 3.26967
Click to view 3D structure	Taste receptor type 2 member 3	Q9NYW6	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.3 Statistical Significance 4.20e-04 Supporting Reference Compounds 1 E-value 3.26967
Click to view 3D structure	Taste receptor type 2 member 13	Q9NYV9	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.3 Statistical Significance 4.20e-04 Supporting Reference Compounds 1 E-value 3.26967
Click to view 3D structure	Taste receptor type 2 member 39	P59534	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.3 Statistical Significance 4.20e-04 Supporting Reference Compounds 1 E-value 3.26967
Click to view 3D structure	Taste receptor type 2 member 5	Q9NYW4	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.3 Statistical Significance 4.20e-04 Supporting Reference Compounds 1 E-value 3.26967

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

70828

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

4-(2,4,4-Trimethyl-2-pentanyl)-1,2-benzenediol (CED0181385)

Structure for CHEM043671: 4-(2,4,4-Trimethyl-2-pentanyl)-1,2-benzenediol

No pathways found

Structure