Showing Compound 1,4-Dimethylbenzene (FDB005820)

Record Information

Version

1.0

Creation date

2010-04-08 22:06:51 UTC

Update date

2020-09-17 15:35:39 UTC

Primary ID

FDB005820

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1,4-Dimethylbenzene

Description

p-Xylene, also known as para-xylene or p-methyltoluene, compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene which is substituted by a variable number of methyl groups in different positions. As such, p-xylene is a monocyclic benzene carrying two methyl groups at positions 1 and 4. p-Xylene occurs naturally in petroleum and coal tar. It is a constitutional isomer of m-xylene and o-xylene, the mixture being called xylene or xylenes. It is emitted by most combustion sources, including automobile exhaust and tobacco smoke. p-Xylene is a colorless, slightly oily flammable liquid. p-Xylene has been detected, but not quantified in, several different foods, such as pepper (C. annuum), green bell peppers, parsley, yellow bell peppers, and red bell peppers. This could make p-xylene a potential biomarker for the consumption of these foods. p-Xylene is a potentially toxic compound. Inhaling p-xylene can cause dizziness, headache, drowsiness, and nausea. If p-xylene is ingested one's mouth should be rinsed, and vomiting should not be induced. p-Xylene can cause issues with the central nervous system and if swallowed could cause chemical pneumonitis when breathed into the lungs. It is a component in the production of terephthalic acid for polyesters such as polyethylene terephthalate (generally known as PET).

CAS Number

106-42-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1,4-Dimethylbenzene	ChEBI
1,4-Dimethylbenzol	ChEBI
4-Methyltoluene	ChEBI
4-Xylene	ChEBI
p-Dimethylbenzene	ChEBI
p-Methyltoluene	ChEBI
p-Xylol	ChEBI
PARA-xylene	ChEBI
1,4-Xylene	HMDB
Paraxylene	HMDB
1, 4-Xylene	biospider
1,4-dimethyl-benzene ( p-xylene)	biospider
Benzene, 1,4-dimethyl-	biospider
Benzene, p-dimethyl-	biospider
Chromar	biospider
P-dimethylbenzene	biospider
p-Xylene [UN1307] [Flammable liquid]	biospider
p-XYLENE- D10	biospider
P-xylol	biospider
Para-xylene	biospider
PXY	biospider
Scintillar	biospider
Xylene, p-	biospider
Xylene, p-isomer	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	3.15	ALOGPS
logP	3	ChemAxon
logS	-2.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	36.14 m³·mol⁻¹	ChemAxon
Polarizability	13.12 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

C8H10

IUPAC name

1,4-xylene

InChI Identifier

InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3

InChI Key

URLKBWYHVLBVBO-UHFFFAOYSA-N

Isomeric SMILES

CC1=CC=C(C)C=C1

Average Molecular Weight

106.165

Monoisotopic Molecular Weight

106.07825032

Classification

Description

Belongs to the class of organic compounds known as p-xylenes. These are aromatic compounds that contain a p-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Xylenes

Direct Parent

p-Xylenes

Alternative Parents

Substituents

P-xylene
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

xylene (CHEBI:27417 )
an aromatic compound (CPD-1422 )

Ontology

Sludge

Route of exposure:

Parenteral:

Enteral:

Ingestion

Biological location:

Subcellular:

Biofluid and excreta:

Process

Naturally occurring process:

Biological process:

Biochemical pathway:

Asthma

Role

Environmental role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	liquid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	13.25 oC
Boiling Point	Not Available
Experimental Water Solubility	0.162 mg/mL at 25 oC	SANEMASA,I et al. (1982)
Experimental logP	3.15	HANSCH,C ET AL. (1995)
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
EI-MS	Mass Spectrum (Electron Ionization)	splash10-052f-9500000000-313b5b919e2804de352e	2014-09-20	View Spectrum
GC-MS	1,4-Dimethylbenzene, non-derivatized, GC-MS Spectrum	splash10-052f-9400000000-4b2097f841009fc7a1f9	Spectrum
GC-MS	1,4-Dimethylbenzene, non-derivatized, GC-MS Spectrum	splash10-052f-9400000000-58e5d57804187b27c6c5	Spectrum
GC-MS	1,4-Dimethylbenzene, non-derivatized, GC-MS Spectrum	splash10-0a4i-0900000000-3bf7450495bd2c1b9ae3	Spectrum
GC-MS	1,4-Dimethylbenzene, non-derivatized, GC-MS Spectrum	splash10-052f-9400000000-4b2097f841009fc7a1f9	Spectrum
GC-MS	1,4-Dimethylbenzene, non-derivatized, GC-MS Spectrum	splash10-052f-9400000000-58e5d57804187b27c6c5	Spectrum
GC-MS	1,4-Dimethylbenzene, non-derivatized, GC-MS Spectrum	splash10-0a4i-0900000000-3bf7450495bd2c1b9ae3	Spectrum
Predicted GC-MS	1,4-Dimethylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-4900000000-1ec9768719ddef2a0c60	Spectrum
Predicted GC-MS	1,4-Dimethylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1,4-Dimethylbenzene, 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	splash10-0a4i-0900000000-4772806c99a8f48026de	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-8925e888b29ad16f979b	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pdi-9300000000-cad6676e80b49deb4ca3	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-987fa9bb840efccd55d2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-987fa9bb840efccd55d2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-4900000000-5f8059855d9428f65159	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-4900000000-4ad4cb819bede18f8cf0	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9100000000-cd6c0b30c7e9933348f5	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fvl-9000000000-a902105af7410297b68e	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-861947f0491f909a2588	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-861947f0491f909a2588	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-3900000000-e442490a7749a4a80a2a	2021-10-12	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

1-4-DIMETHYLBENZENE|P-XYLENE

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

Not Available

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

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound 1,4-Dimethylbenzene (FDB005820)

Structure for FDB005820 (1,4-Dimethylbenzene)