ContaminantDB: 4'-Acetylbiphenyl

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

Record Information

Version

1.0

Creation Date

2016-05-22 07:15:03 UTC

Update Date

2026-08-19 04:48:50 UTC

Accession Number

CHEM020588

Identification

Common Name

4'-Acetylbiphenyl

Class

Small Molecule

Description

4'-Acetylbiphenyl is an organic compound with the chemical formula C14H12O and an average molecular weight of 196.25 g/mol. 4'-Acetylbiphenyl belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This substance is found in or released from six recorded sources across several categories. Within the realm of electrical and electronic equipment, it is associated with hybrid capacitors, electrodes, and conductors or conductive bodies characterised by the conductive materials. In the context of household cleaning and consumer products, it is found in perfumes within detergents and soaps as well as bleaching agents. Additionally, it is utilized in food, food processing, and cookware, specifically for food preservation.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₁₂O

Average Molecular Mass

196.249 g/mol

Monoisotopic Mass

196.089 g/mol

CAS Registry Number

92-91-1

IUPAC Name

1-(4-phenylphenyl)ethanone

Traditional Name

1-{[1,1'-biphenyl]-4-yl}ethanone

SMILES

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

InChI Identifier

InChI=1S/C14H12O/c1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-10H,1H3

InChI Key

QCZZSANNLWPGEA-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
Biphenyl
Acetophenone
Aryl alkyl ketone
Benzoyl
Benzenoid
Monocyclic benzene moiety
Organic oxide
Hydrocarbon derivative
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

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	0.01 g/L	ALOGPS
logP	3.72	ALOGPS
logP	3.18	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	16.09	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	61.6 m³·mol⁻¹	ChemAxon
Polarizability	22.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-77093964a0d7c4e85f24	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-41c26a3b8407ce22eba2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fc0-2900000000-6ec9d6059ccf48eb1500	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-577a7853334e610ecfc7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-232468a85bd651367be3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ufr-1900000000-7795f362b11d51c216a9	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

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

7113

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'-Acetylbiphenyl (CHEM020588)

Structure for CHEM020588: 4'-Acetylbiphenyl