Showing Compound 2',4'-Dimethylacetophenone (FDB008866)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:17 UTC

Update date

2019-11-26 03:03:21 UTC

Primary ID

FDB008866

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2',4'-Dimethylacetophenone

Description

2',4'-Dimethylacetophenone 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. 2',4'-Dimethylacetophenone is a sweet, floral, and mimosa tasting compound. 2',4'-Dimethylacetophenone has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 2',4'-dimethylacetophenone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2',4'-Dimethylacetophenone.

CAS Number

89-74-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
(2,4-Dimethylphenyl)ethanone	HMDB
1-(2,4-Dimethylphenyl)-ethanone	HMDB
1-(2,4-Dimethylphenyl)ethanone	HMDB
1-(2,4-Dimethylphenyl)ethanone, 9ci	HMDB
1-(2,4-Dimethylphenyl)ethanone, 9CI	db_source
2', 4'-Dimethylacetophenone	HMDB
2',4'-Dimethyl-acetophenone	HMDB
2,4-Dimethylacetophenone	HMDB
4-Acetyl-m-xylene	HMDB
Acetophenone, 2',4'-dimethyl-	biospider

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.26 g/L	ALOGPS
logP	2.45	ALOGPS
logP	2.56	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	16.34	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	46.54 m³·mol⁻¹	ChemAxon
Polarizability	17.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H12O

IUPAC name

1-(2,4-dimethylphenyl)ethan-1-one

InChI Identifier

InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)8(2)6-7/h4-6H,1-3H3

InChI Key

HSDSKVWQTONQBJ-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

148.2017

Monoisotopic Molecular Weight

148.088815006

Classification

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
M-xylene
Xylene
Aryl alkyl ketone
Benzoyl
Benzenoid
Monocyclic benzene moiety
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Bp27 122-123°	DFC
Charge	Not Available
Density	d20 1.01	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 81.04%; H 8.16%; O 10.80%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2',4'-Dimethylacetophenone, non-derivatized, GC-MS Spectrum	splash10-001i-4900000000-23b7ac8b5ecc4ad91bf0	Spectrum
GC-MS	2',4'-Dimethylacetophenone, non-derivatized, GC-MS Spectrum	splash10-001i-4900000000-23b7ac8b5ecc4ad91bf0	Spectrum
Predicted GC-MS	2',4'-Dimethylacetophenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-053r-3900000000-1661623e388300138f0a	Spectrum
Predicted GC-MS	2',4'-Dimethylacetophenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2',4'-Dimethylacetophenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-a43104154f2e364a294f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-519b76949a57f1bd87b6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-6900000000-b205359814e6f2480c5d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-4ea478923116ddeece1f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-05b0228d60f2dfc90586	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-4900000000-b980bf51c788668d5c29	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000x-7900000000-2132e95863fbbcd6e976	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9200000000-057f24ee539b297305b1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-a77f6310f45aa42fa8a9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052b-0900000000-16ffb2f3b15488897639	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052b-0900000000-64a53bbabfac9376b027	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-2900000000-bf00a0c309a1c7609256	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

21105883

ChEMBL ID

CHEMBL541939

KEGG Compound ID

Not Available

Pubchem Compound ID

6985

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32140

CRC / DFC (Dictionary of Food Compounds) ID

DZT07-V:DZT07-V

EAFUS ID

959

Dr. Duke ID

2,4-DIMETHYL-ACETOPHENONE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1019791

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Show entries

Search:

Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Show entries

Search:

Flavor	Citations
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mimosa	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
minty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.