ContaminantDB: 4-HYDROXYACETOPHENONE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:09:19 UTC

Update Date

2026-04-17 19:50:23 UTC

Accession Number

CHEM006039

Identification

Common Name

4-HYDROXYACETOPHENONE

Class

Small Molecule

Description

4-HYDROXYACETOPHENONE is an organic compound with the formula C8H8O2 and an average molecular weight of 136.15 g/mol. 4-HYDROXYACETOPHENONE belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. In industrial applications, the compound serves as an antioxidant, preservative, fragrance, and as a nutrient and flavouring agent. It has been identified in 19 recorded sources across various sectors. Within electrical and electronic equipment, it is found in antennas, conductors or conductive bodies characterised by the conductive materials, cores yokes or armatures, discharge lamps, and electrodes, among five other sources. In household cleaning and consumer products, it is present in bleaching agents, soap detergents, perfumes within detergents and soaps, cigar cigarettes, and tobacco smoke filters. Additionally, the compound is associated with food, food processing and cookware, specifically in food preservation, the preparation of vinegar, and fermentation processes for beer. It has also been recorded in drinking water and water supply. The recorded exposure route for this compound is oral.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4-Hydroxyphenyl)ethan-1-one	ChEBI
4-Acetylphenol	ChEBI
4-Hydroxyacetophenone	ChEBI
Methyl p-hydroxyphenyl ketone	ChEBI
p-Hydroxyacetophenone	ChEBI
p-Hydroxyphenyl methyl ketone	ChEBI
Para-hydroxyacetophenone	ChEBI
1-(4-Hydroxyphenyl)ethanone	MeSH
Piceol	MeSH
1-(4-Hydroxyphenyl)-1-ethanone	PhytoBank
4-Acetophenol	PhytoBank
4-Hydroxyphenyl methyl ketone	PhytoBank
4-Hydroxyphenylethanone	PhytoBank
4'-Hydroxyacetophenone	PhytoBank
4’-Hydroxyacetophenone	PhytoBank
Methyl 4-hydroxyphenyl ketone	PhytoBank
p-Acetophenol	PhytoBank
p-Acetylphenol	PhytoBank

Chemical Formula

C₈H₈O₂

Average Molecular Mass

136.148 g/mol

Monoisotopic Mass

136.052 g/mol

CAS Registry Number

99-93-4

IUPAC Name

Not Available

Traditional Name

4-hydroxyacetophenone

SMILES

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

InChI Identifier

InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3

InChI Key

TXFPEBPIARQUIG-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
Acetophenone
Aryl alkyl ketone
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monohydroxyacetophenone (CHEBI:28032 )
an aromatic compound (CPD-10598 )
a methyl-ethyl-ketone (CPD-10598 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	5.02 g/L	ALOGPS
logP	1.62	ALOGPS
logP	1.23	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	38.44 m³·mol⁻¹	ChemAxon
Polarizability	14.03 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00du-7900000000-d662d6422b3203ce6789	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-000i-0900000000-d0c8d0e2664443ed8987	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 9V, positive	splash10-0002-9000000000-b74cf4499a634c9ffb73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-9e4c5c6c3c991ce66f11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1900000000-2f9b3f426dd159391ac1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9500000000-45be089438cc4e156875	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-41d0b95e36341e40ba73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-2900000000-ca421e03a2bcc4aa7b12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9600000000-4735be11aa27c97b1740	Spectrum