4-Methylacetophenone (YMDB01619)

Identification

YMDB ID

YMDB01619

Name

4-Methylacetophenone

Species

Saccharomyces cerevisiae

Strain

Brewer's yeast

Description

4'-Methylacetophenone 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. Based on a literature review a small amount of articles have been published on 4'-Methylacetophenone.

Structure

MOL SDF PDB SMILES InChI

Synonyms

(4-Methylphenyl) methyl ketone
(4-Methylphenyl)ethanone
1-(4-Methylphenyl)ethanone
1-Acetyl-4-methylbenzene
1-Methyl-4-acetylbenzene
4-Acetyltoluene
4-Methylacetophenone
4'-Methylacetophenone
Acetophenone, 4'-methyl-
cetone
Esberiven
Ethanone, 1-(4-methylphenyl)-
Keton
Ketone
ketones
Melilot
Melilotal
Methyl p-tolyl ketone
p-Acetotoluene
p-Acetyltoluene
p-Methylacetophenone
para-Methylacetophenone
Sweet clover
Yellow melilot
Yellow sweet clover
1-P-Tolylethanone
1-(4-Methylphenyl)-ethanone
1-(4-Methylphenyl)ethanone, 9ci
4'-Methyl-acetophenone
4-Methylphenyl methyl ketone
FEMA 2677
Nchem.328-comp4a
P-Methyl acetophenone
P-Tolyl methyl ketone
Para-methyl-acetophenone

CAS number

122-00-9

Weight

Average: 134.1751
Monoisotopic: 134.073164942

InChI Key

GNKZMNRKLCTJAY-UHFFFAOYSA-N

InChI

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

IUPAC Name

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

Traditional IUPAC Name

P-methylacetophenone

Chemical Formula

C₉H₁₀O

SMILES

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

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

Physical Properties

State

Solid

Charge

Melting point

28 °C

Experimental Properties

Property	Value	Reference
Water Solubility	0.372 mg/mL at 15 oC [BEILSTEIN]	PhysProp
LogP	2.10 [HANSCH,C ET AL. (1995)]	PhysProp

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	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations

Not Available

Organoleptic Properties

Flavour/Odour	Source
Acetophenone	FDB010549
Bitter almond	FDB010549
Cherry	FDB010549
Coumarin	FDB010549
Hawthorn	FDB010549
Hawthorne	FDB010549
Mimosa	FDB010549
Sweet	FDB010549

SMPDB Pathways

Not Available

KEGG Pathways

Not Available

SMPDB Reactions

Not Available

KEGG Reactions

Not Available

Concentrations

Intracellular Concentrations

Not Available

Extracellular Concentrations

Not Available

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014l-9600000000-a92d1697dd1d26696edf	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014l-9600000000-85f57b491dbb01accb9b	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014l-7900000000-8e83cde453c9bb1a2691	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014l-9600000000-a92d1697dd1d26696edf	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014l-9600000000-85f57b491dbb01accb9b	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014l-7900000000-8e83cde453c9bb1a2691	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00l6-9700000000-5970dda8f25ef4c8f31e	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-000i-0900000000-1aa44c77adb1c809c577	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-000i-1900000000-6b0914df8569f3576ee0	JSpectraViewer \| MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-1422d7d0db615591b4d4	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1900000000-490f8c6ed3c0d0849d96	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9800000000-2659743858f670101339	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-593df1ecfcd3700ce493	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2900000000-00dfb8ca8306f0c1a037	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9700000000-7db79e008a5eb79ef30b	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9200000000-002c5b3fb35a6f57368b	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-f549cd677b7d578ef47f	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-81137915bfbac8ba3b6d	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-4900000000-180c29256082b8f31f24	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000x-9500000000-4409dc2db308cd28305c	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9200000000-431a0c78239b1c95c31d	JSpectraViewer
MS	Mass Spectrum (Electron Ionization)	splash10-014l-9600000000-7ad10c5893127ecbd0bf	JSpectraViewer \| MoNA
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer

References

References:

Not Available

Synthesis Reference:

Not Available

External Links:

Resource	Link
CHEBI ID	17087
HMDB ID	HMDB0032608
Pubchem Compound ID	8500
Kegg ID	C00709
ChemSpider ID	8186
FOODB ID	FDB010549
Wikipedia ID	Not Available
BioCyc ID	Not Available

Structure for #<Compound:0x9ac73b6c>