α,α,α',α'-tetramethyl-m-xylene-α,α'-diol (CED0114628)

Record Information

Version

1.0

Creation Date

2016-06-03 13:05:31 UTC

Update Date

2026-08-18 19:45:03 UTC

Accession Number

CHEM045322

Identification

Common Name

α,α,α',α'-tetramethyl-m-xylene-α,α'-diol

Class

Small Molecule

Description

α,α,α',α'-tetramethyl-m-xylene-α,α'-diol (C12H18O2) is an organic compound with an average molecular weight of 194.27 g/mol. α,α,α',α'-tetramethyl-m-xylene-α,α'-diol belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. It has been identified in one recorded source, specifically drinking water and water supply. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₁₂H₁₈O₂

Average Molecular Mass

194.274 g/mol

Monoisotopic Mass

194.131 g/mol

CAS Registry Number

1999-85-5

IUPAC Name

2-[3-(2-hydroxypropan-2-yl)phenyl]propan-2-ol

Traditional Name

2-[3-(2-hydroxypropan-2-yl)phenyl]propan-2-ol

SMILES

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

InChI Identifier

InChI=1S/C12H18O2/c1-11(2,13)9-6-5-7-10(8-9)12(3,4)14/h5-8,13-14H,1-4H3

InChI Key

UGPWRRVOLLMHSC-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
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Alcohol
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	1.32 g/L	ALOGPS
logP	2.23	ALOGPS
logP	1.83	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	14.27	ChemAxon
pKa (Strongest Basic)	-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	2	ChemAxon
Refractivity	57.8 m³·mol⁻¹	ChemAxon
Polarizability	22.29 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	splash10-002b-0900000000-f535100e73f1c4d65a69	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0171-0900000000-fc91e31355a8ec563119	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0cdi-1900000000-3bd54c3136c71c997d77	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-14ff20628becd975ecd2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-bb704b45840ed200818a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00n3-0900000000-ff311ecefb03a917fa8b	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
2391.0	Log mg/kg	[1300:4300]	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

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	Sarcoplasmic/endoplasmic reticulum calcium ATPase 2	P11507	Rattus norvegicus	Predicted (SEA)	1.16774
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	2437.69
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	761.521
Click to view 3D structure	Nuclear receptor ROR-gamma	P51449	Humans	Predicted (SEA)	128.451
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	2381.95
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	278.545
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	3266.4
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	3709.36
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	195.402
Click to view 3D structure	Cytochrome P450 11B1, mitochondrial	P15538	Humans	Predicted (SEA)	86.4905
Click to view 3D structure	Cytochrome P450 11B2, mitochondrial	P19099	Humans	Predicted (SEA)	86.724
Click to view 3D structure	Steroid 17-alpha-hydroxylase/17,20 lyase	P05093	Humans	Predicted (SEA)	52.0033
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P12530	Oryctolagus cuniculus	Predicted (SEA)	43.4399
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	1297.28
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	2697.63
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	2990.89
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 3	O43781	Humans	Predicted (SEA)	1782.44
Click to view 3D structure	Steroid 21-hydroxylase	P08686	Humans	Predicted (SEA)	26.7801
Click to view 3D structure	Dual specificity protein kinase CLK2	P49760	Humans	Predicted (SEA)	2665.87
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	2665.17
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	3604.34
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 4	Q9NR20	Humans	Predicted (SEA)	1916.18
Click to view 3D structure	Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	Humans	Predicted (SEA)	247.561
Click to view 3D structure	Poly [ADP-ribose] polymerase tankyrase-1	O95271	Humans	Predicted (SEA)	290.533
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	2300.52