ContaminantDB: 4-(P-TOLYL)-2-BUTANONE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:29:09 UTC

Update Date

2016-11-09 01:13:39 UTC

Accession Number

CHEM007689

Identification

Common Name

4-(P-TOLYL)-2-BUTANONE

Class

Small Molecule

Description

4-(4-Methylphenyl)-2-butanone is a flavouring ingredien

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	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

Chemical Formula

C₁₁H₁₄O

Average Molecular Mass

162.228 g/mol

Monoisotopic Mass

162.104 g/mol

CAS Registry Number

7774-79-0

IUPAC Name

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

Traditional Name

tolbutone

SMILES

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

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

Chemical Taxonomy

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

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	0.072 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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-6900000000-61d9a5087a2d3aaf4404	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-0900000000-4a7921ac34a02e82f5fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06r2-1900000000-9043d8e34b59fab0ba0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pdl-9800000000-9c2d22eed7ec6ea3797a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-fe4e320d4d35f04c2e83	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-2900000000-58e1a9a0ad11f2ad58c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9500000000-4c2233bf3c9cd1c8ed4d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-3900000000-64887b4443a93ac6ed64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9400000000-22810491f0f747623283	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9100000000-8287da4cbb5bed3f0e0d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-08fs-1900000000-b5aa0b4f40ec628b62a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-5900000000-3c332259c8839a266425	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056u-9600000000-c31ff4cece76b4d101b1	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

HMDB0036183

FooDB ID

FDB015037

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

4576429

ChEBI ID

Not Available

PubChem Compound ID

5463908

Kegg Compound ID

Not Available

YMDB ID

Not Available

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-(P-TOLYL)-2-BUTANONE (CHEM007689)

Structure for CHEM007689: 4-(P-TOLYL)-2-BUTANONE