2'-AMINOACETOPHENONE (CED0011462)

Record Information

Version

1.0

Creation Date

2016-05-19 01:53:46 UTC

Update Date

2026-08-25 05:44:42 UTC

SynCED ID

CED0011462

Secondary Accession Numbers

CHEM004698

Identification

Common Name

2'-AMINOACETOPHENONE

Class

Small Molecule

Description

2'-AMINOACETOPHENONE is an organic compound with the formula C8H9NO and an average molecular weight of 135.16 g/mol. 2'-AMINOACETOPHENONE belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. In industrial applications, the compound is utilized as a fragrance, as well as a nutrient and flavouring agent. It is released from several recorded sources, including household cleaning and consumer products such as soap detergents and perfumes within detergents and soaps. It is also found in food, food processing and cookware, specifically in food preservation and the preparation of wine or sparkling wine. Additionally, it is associated with electrical and electronic equipment, specifically electrodes, hybrid capacitors, and conductors or conductive bodies characterized by the conductive materials. Regarding plastics, 2'-AMINOACETOPHENONE is released in polystyrene and polypropylene.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Acetyl-2-aminobenzene	ChEBI
2-Acetylaniline	ChEBI
2-Acetylphenylamine	ChEBI
2-Aminoacetophenone	ChEBI
5 Kaal	ChEBI
O-Acetylaniline	ChEBI
O-Aminoacetylbenzene	ChEBI
O-Aminophenyl methyl ketone	ChEBI
Ortho-aminoacetophenone	ChEBI
1-(2-Aminophenyl)-ethanone	HMDB
1-(2-Aminophenyl)ethanone, 9ci	HMDB
1-(Aminophenyl)-ethanone	HMDB
2'-Amonioacetophenone	HMDB
FEMA 3906	HMDB
2-Aminoacetophenone hydrochloride	HMDB
O-Aminoacetophenone	HMDB
2'-Aminoacetophenone	ChEBI

Chemical Formula

C₈H₉NO

Average Molecular Mass

135.163 g/mol

Monoisotopic Mass

135.068 g/mol

CAS Registry Number

551-93-9

IUPAC Name

1-(2-aminophenyl)ethan-1-one

Traditional Name

O-aminoacetophenone

SMILES

CC(=O)C1=CC=CC=C1N

InChI Identifier

InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3

InChI Key

GTDQGKWDWVUKTI-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
Benzoyl
Aryl alkyl ketone
Aniline or substituted anilines
Benzenoid
Monocyclic benzene moiety
Vinylogous amide
Amine
Primary amine
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
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	2.7 g/L	ALOGPS
logP	0.98	ALOGPS
logP	1.35	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	16.26	ChemAxon
pKa (Strongest Basic)	2.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.09 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	41.16 m³·mol⁻¹	ChemAxon
Polarizability	14.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum	splash10-00y3-8900000000-5b770b73f4fd1d3c31b6	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-00y3-8900000000-5b770b73f4fd1d3c31b6	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00y3-9800000000-87de04cb36dec199538d	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-390dd0a9927907e2e665	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-2900000000-ba632cb2c303bfdf5ad1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gbc-9300000000-05733141b0e2d5c6345b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-97c834df79371be37b1a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001l-6900000000-f8a3d865b06a13af1cd8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9300000000-cac192025ffacc504db8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-2900000000-e2fa340834ceeb952438	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9400000000-72b13192818d59042978	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kf-9300000000-ec964628a8bc2468c319	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kr-0900000000-bf06926af58b9dc8bf28	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kf-9800000000-294904f564e143ece6b4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fr6-9100000000-9986bebd23c977343917	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1183.0 Log mg/kg [670:2100]	Rat	LD50	oral	predicted	Not Available	Not Available
1.0 % w/v	Mouse	LOEL	oral	experimental	Not Available	ECOTOX - EPA ORD

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	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000549	Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.	Food, food processing & cookware	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
CEDs000633	Azo Dyes?Azo dyes are synthetic organic compounds characterized by the presence of one or more azo groups (-N=N-), which are widely used for coloring textiles, leather, and furnishings.	Textiles, leather & furnishings	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	PubChem
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	PubChem
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	PubChem
CEDs000742	Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.	Textiles, leather & furnishings	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem
CEDs01643	Honeydew Honeys	Food, food processing & cookware	PMC11275487

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	Nicotinate phosphoribosyltransferase	Q6XQN6	Humans	Predicted (SEA)	Prediction Confidence Score 0.335 Applicability Domain 0.375 Statistical Significance 1.70e-04 Supporting Reference Compounds 12 E-value 1.32344
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.329 Applicability Domain 0.371 Statistical Significance 0.0173 Supporting Reference Compounds 332 E-value 135.068
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.327 Applicability Domain 0.371 Statistical Significance 0.0259 Supporting Reference Compounds 472 E-value 201.629
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.327 Applicability Domain 0.371 Statistical Significance 0.0222 Supporting Reference Compounds 407 E-value 172.592
Click to view 3D structure	Shiga toxin subunit A	Q9FBI2	Shigella dysenteriae	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.378 Statistical Significance 4.30e-04 Supporting Reference Compounds 2 E-value 3.34752
Click to view 3D structure	Protective antigen	P13423	Bacillus anthracis	Predicted (SEA)	Prediction Confidence Score 0.314 Applicability Domain 0.314 Statistical Significance 0.0018 Supporting Reference Compounds 1 E-value 13.935
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.406 Statistical Significance 0.0171 Supporting Reference Compounds 343 E-value 133.511
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.375 Statistical Significance 0.0144 Supporting Reference Compounds 201 E-value 112.492
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.375 Statistical Significance 0.0092 Supporting Reference Compounds 136 E-value 71.8548
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.371 Statistical Significance 0.0322 Supporting Reference Compounds 372 E-value 250.674
Click to view 3D structure	Histone deacetylase 2	Q92769	Humans	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.368 Statistical Significance 0.0358 Supporting Reference Compounds 307 E-value 278.467
Click to view 3D structure	Histone deacetylase 3	O15379	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.368 Statistical Significance 0.0305 Supporting Reference Compounds 257 E-value 237.362
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.368 Statistical Significance 0.0683 Supporting Reference Compounds 497 E-value 532.022
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.357 Statistical Significance 9.40e-04 Supporting Reference Compounds 40 E-value 7.31783
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.357 Statistical Significance 0.0031 Supporting Reference Compounds 55 E-value 24.5225
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.317 Statistical Significance 0.1036 Supporting Reference Compounds 742 E-value 806.362
Click to view 3D structure	Casein kinase I isoform alpha	P48729	Humans	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.311 Statistical Significance 0.1006 Supporting Reference Compounds 674 E-value 783.552
Click to view 3D structure	Glycogen synthase kinase-3 alpha	P49840	Humans	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.317 Statistical Significance 0.116 Supporting Reference Compounds 754 E-value 902.74
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.406 Statistical Significance 0.0212 Supporting Reference Compounds 215 E-value 164.962
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.317 Statistical Significance 0.1732 Supporting Reference Compounds 1157 E-value 1348.66
Click to view 3D structure	Casein kinase I isoform delta	P48730	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.311 Statistical Significance 0.1099 Supporting Reference Compounds 637 E-value 855.252
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.285 Applicability Domain 0.357 Statistical Significance 0.0105 Supporting Reference Compounds 78 E-value 81.8195
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.311 Statistical Significance 0.1518 Supporting Reference Compounds 906 E-value 1181.6
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.406 Statistical Significance 0.0251 Supporting Reference Compounds 296 E-value 195.635
Click to view 3D structure	Serine/threonine-protein kinase Chk1	O14757	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.311 Statistical Significance 0.1519 Supporting Reference Compounds 807 E-value 1182.84