2-Hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one (CED0169810)

Record Information

Version

1.0

Creation Date

2016-05-22 04:53:26 UTC

Update Date

2026-08-18 19:01:10 UTC

Accession Number

CHEM018047

Identification

Common Name

2-Hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one

Class

Small Molecule

Description

2-Hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one is an organic compound with the formula C12H16O4 and an average molecular weight of 224.26 g/mol. 2-Hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. In industrial applications, this substance is utilized as a reducing agent and as a photosensitizer. It has been identified in 12 recorded sources, including food contact materials and drinking water and water supply. It is also found in electrical and electronic equipment, specifically in antennas, auxiliary devices, coils, communication cables or conductors, discharge lamps, and five additional sources. Recorded exposure routes for this compound include inhalation, oral intake, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-1-(4-(hydroxyethoxy)phenyl)-2-methyl-1-propanone	MeSH
Irgacure 2959	MeSH

Chemical Formula

C₁₂H₁₆O₄

Average Molecular Mass

224.256 g/mol

Monoisotopic Mass

224.105 g/mol

CAS Registry Number

106797-53-9

IUPAC Name

2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one

Traditional Name

2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one

SMILES

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

InChI Identifier

InChI=1S/C12H16O4/c1-12(2,15)11(14)9-3-5-10(6-4-9)16-8-7-13/h3-6,13,15H,7-8H2,1-2H3

InChI Key

GJKGAPPUXSSCFI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Phenylpropane
Benzoyl
Phenol ether
Phenoxy compound
Aryl alkyl ketone
Alkyl aryl ether
Acyloin
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Alpha-hydroxy ketone
Ether
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
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	1.36 g/L	ALOGPS
logP	0.92	ALOGPS
logP	0.87	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	13.48	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	60.13 m³·mol⁻¹	ChemAxon
Polarizability	24.06 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	splash10-056r-1490000000-31c98db3be6ee98cee20	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05ot-5960000000-1fab38a947ab943b3f25	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03xr-6900000000-eab841327762bf52ecbe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0390000000-9fffc575e129504774ab	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01di-0910000000-754cac100d0a10d268d1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-1900000000-c586ea92fe28c984734f	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
2757.0	Log mg/kg	[1600:4900]	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
494	Food contact materials	Food, food processing & cookware	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
507	Auxiliary Devices	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
523	Gas Filled Discharge Tubes With Solid Cathode	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
640	Embroidering And Tufting	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
647	Multicolour Dyeing	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
659	Transfer Printing	Textiles, leather & furnishings	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	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	3.19182
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 3	Q8K424	Mus musculus	Predicted (SEA)	14.3243
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	165.04
Click to view 3D structure	Histamine H3 receptor	Q9QYN8	Rattus norvegicus	Predicted (SEA)	47.5659
Click to view 3D structure	Histamine H3 receptor	Q9Y5N1	Humans	Predicted (SEA)	153.597
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	532.177
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	918.543
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	240.71
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	237.596
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	163.717
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	438.369
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	225.451
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	161.615
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	1070.66
Click to view 3D structure	Histamine H2 receptor	P25021	Humans	Predicted (SEA)	133.356
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	329.069
Click to view 3D structure	Protein mono-ADP-ribosyltransferase PARP10	Q53GL7	Humans	Predicted (SEA)	21.0193
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	92.952
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	510.769
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	489.827
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	593.756
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	520.889
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	67.651
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	170.334
Click to view 3D structure	Adenosine receptor A2a	P29274	Humans	Predicted (SEA)	203.109