ContaminantDB: 4'-METHYLACETOPHENONE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:14:21 UTC

Update Date

2016-11-09 01:09:44 UTC

Accession Number

CHEM006483

Identification

Common Name

4'-METHYLACETOPHENONE

Class

Small Molecule

Description

4'-Methylacetophenone is found in alcoholic beverages. 4'-Methylacetophenone is present in sour cherry, orange, grapefruit peel, blackcurrants, guava, peach, other fruits, celery, potato, tomato, pepper, parsley, smoked fish, cognac, Parmesan cheese and other foodstuffs. 4'-Methylacetophenone is a flavouring ingredien

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-P-Tolylethanone	ChEMBL, HMDB
(4-Methylphenyl) methyl ketone	HMDB
(4-Methylphenyl)ethanone	HMDB
1-(4-Methylphenyl)-ethanone	HMDB
1-(4-Methylphenyl)ethanone	HMDB
1-(4-Methylphenyl)ethanone, 9ci	HMDB
1-Acetyl-4-methylbenzene	HMDB
1-Methyl-4-acetylbenzene	HMDB
4'-Methyl-acetophenone	HMDB
4-Acetyltoluene	HMDB
4-Methylacetophenone	HMDB
4-Methylphenyl methyl ketone	HMDB
Esberiven	HMDB
FEMA 2677	HMDB
Melilot	HMDB
Melilotal	HMDB
Methyl P-tolyl ketone	HMDB
Nchem.328-comp4a	HMDB
P-Acetotoluene	HMDB
P-Acetyltoluene	HMDB
P-Methyl acetophenone	HMDB
P-Methylacetophenone	HMDB
P-Tolyl methyl ketone	HMDB
Para-methyl-acetophenone	HMDB
Sweet clover	HMDB
Yellow melilot	HMDB
Yellow sweet clover	HMDB

Chemical Formula

C₉H₁₀O

Average Molecular Mass

134.175 g/mol

Monoisotopic Mass

134.073 g/mol

CAS Registry Number

122-00-9

IUPAC Name

1-(4-methylphenyl)ethan-1-one

Traditional Name

P-methylacetophenone

SMILES

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

InChI Identifier

InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3

InChI Key

GNKZMNRKLCTJAY-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
Toluene
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	0.41 g/L	ALOGPS
logP	2.11	ALOGPS
logP	2.04	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	16.24	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	1	ChemAxon
Refractivity	41.5 m³·mol⁻¹	ChemAxon
Polarizability	15.25 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014l-9600000000-a92d1697dd1d26696edf	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014l-9600000000-85f57b491dbb01accb9b	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014l-7900000000-8e83cde453c9bb1a2691	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014l-9600000000-a92d1697dd1d26696edf	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014l-9600000000-85f57b491dbb01accb9b	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014l-7900000000-8e83cde453c9bb1a2691	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00l6-9700000000-5970dda8f25ef4c8f31e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-000i-0900000000-1aa44c77adb1c809c577	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-000i-1900000000-6b0914df8569f3576ee0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-1422d7d0db615591b4d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1900000000-490f8c6ed3c0d0849d96	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9800000000-2659743858f670101339	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-593df1ecfcd3700ce493	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2900000000-00dfb8ca8306f0c1a037	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9700000000-7db79e008a5eb79ef30b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9200000000-002c5b3fb35a6f57368b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-f549cd677b7d578ef47f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-81137915bfbac8ba3b6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-4900000000-180c29256082b8f31f24	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000x-9500000000-4409dc2db308cd28305c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9200000000-431a0c78239b1c95c31d	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-014l-9600000000-7ad10c5893127ecbd0bf	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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

HMDB0032608

FooDB ID

FDB010549

Phenol Explorer ID

Not Available

KNApSAcK ID

C00055681

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

8186

ChEBI ID

Not Available

PubChem Compound ID

8500

Kegg Compound ID

Not Available

YMDB ID

YMDB01619

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

4'-METHYLACETOPHENONE (CHEM006483)

Structure for CHEM006483: 4'-METHYLACETOPHENONE