Showing Compound 4-(4-Methylphenyl)-2-butanone (FDB015037)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:37 UTC

Update date

2015-07-20 23:14:03 UTC

Primary ID

FDB015037

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-(4-Methylphenyl)-2-butanone

Description

4-(4-Methylphenyl)-2-butanone belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. 4-(4-Methylphenyl)-2-butanone is a very sweet, floral, and fruity tasting compound. Based on a literature review very few articles have been published on 4-(4-Methylphenyl)-2-butanone.

CAS Number

7774-79-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
4-(4-Tolyl)-2-butanone	HMDB
4-(P-Tolyl)-2-butanone	HMDB
4-P-Tolyl-2-butanone	HMDB
FEMA 3074	HMDB
P-Methylbenzylacetone	HMDB
2-Butanone, 4-(4-methylphenyl)-	biospider
2-Butanone, 4-p-tolyl-	biospider
4-(p-Tolyl)-2-butanone	biospider
4-p-Tolyl-2-butanone	db_source
Methylbenzylacetone, p-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.072 g/L	ALOGPS
logP	2.47	ALOGPS
logP	2.9	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	19.59	ChemAxon
pKa (Strongest Basic)	-7.3	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	3	ChemAxon
Refractivity	50.56 m³·mol⁻¹	ChemAxon
Polarizability	19.24 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C11H14O

IUPAC name

4-(4-methylphenyl)butan-2-one

InChI Identifier

InChI=1S/C11H14O/c1-9-3-6-11(7-4-9)8-5-10(2)12/h3-4,6-7H,5,8H2,1-2H3

InChI Key

BUIRDOGDCJQFDA-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)CCC1=CC=C(C)C=C1

Average Molecular Weight

162.2283

Monoisotopic Molecular Weight

162.10446507

Classification

Description

Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

Toluenes

Alternative Parents

Substituents

Toluene
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Bp0.6 69°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	4-(4-Methylphenyl)-2-butanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-6900000000-61d9a5087a2d3aaf4404	Spectrum
Predicted GC-MS	4-(4-Methylphenyl)-2-butanone, 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	splash10-03dj-0900000000-4a7921ac34a02e82f5fc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06r2-1900000000-9043d8e34b59fab0ba0c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pdl-9800000000-9c2d22eed7ec6ea3797a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-fe4e320d4d35f04c2e83	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-2900000000-58e1a9a0ad11f2ad58c9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9500000000-4c2233bf3c9cd1c8ed4d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-3900000000-64887b4443a93ac6ed64	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9400000000-22810491f0f747623283	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9100000000-8287da4cbb5bed3f0e0d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-08fs-1900000000-b5aa0b4f40ec628b62a8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-5900000000-3c332259c8839a266425	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056u-9600000000-c31ff4cece76b4d101b1	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4576429

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5463908

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36183

CRC / DFC (Dictionary of Food Compounds) ID

JXY36-C:JXY36-C

EAFUS ID

3690

Dr. Duke ID

Not Available

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

rw1035011

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
very sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
raspberry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
plum	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
gardenia	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.