Showing Compound 1,3-Dimethylbenzene (FDB005816)

Record Information

Version

1.0

Creation date

2010-04-08 22:06:51 UTC

Update date

2020-09-17 15:36:14 UTC

Primary ID

FDB005816

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1,3-Dimethylbenzene

Description

1,3-Dimthyl-benzene or m-Xylene, also known as m-dimethylbenzene, belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions. m-Xylene (meta-xylene) is a neutral, aromatic hydrocarbon that is insoluble in water. There are three types of xylene isomers, ortho, meta and para xylene. All xylene isomers are colorless liquids and highly flammable. m-Xylene is a plastic tasting compound. It is naturally found in a number of fruits and nuts including apricots, kiwi fruit, safflower, black walnuts and parsley. Xylenes are not acutely toxic, for example the LD50 (rat, oral) is 4300 mg/kg. Petroleum or gasoline contains about 1 weight percent xylenes. The major use of meta-xylene is in the production of isophthalic acid, which is used as a copolymerizing monomer to alter the properties of polyethylene terephthalate.

CAS Number

108-38-3

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
1,3-Dimethylbenzene	ChEBI
1,3-Dimethylbenzol	ChEBI
1,3-Xylene	ChEBI
3-Xylene	ChEBI
m-Dimethylbenzene	ChEBI
m-Methyltoluene	ChEBI
m-Xylol	ChEBI
Meta-xylene	ChEBI
1,3-dimethylbenzene (m-xylene)	biospider
1,3-Dimethylbenzene, benzylated	biospider
2, 4-Xylene	biospider
2,4-Xylene	biospider
3-xylene	biospider
Benzene, 1, 3-dimethyl-	biospider
Benzene, 1,3-dimethyl-	biospider
Benzene, 1,3-dimethyl-, benzylated	biospider
Benzene, m-dimethyl-	biospider
BENZENE,1,3-DIMETHYL	biospider
Benzylated m-xylene	biospider
Dilan	biospider
HYDRANAL-Water Standard 0.10	biospider
HYDRANAL(R)-Water Standard 0.10	biospider
M-dimethylbenzene	biospider
M-methyltoluene	biospider
M-xylene	biospider
M-xylene [un1307] [flammable Liquid]	biospider
M-xylene, benzylated	biospider
M-xylenes	biospider
M-xylol	biospider
Santosol 150	biospider
Xylene, m-	biospider
Xylene, mixed isomers	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	13.09 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

1,3-xylene

InChI Identifier

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

InChI Key

IVSZLXZYQVIEFR-UHFFFAOYSA-N

Isomeric SMILES

CC1=CC(C)=CC=C1

Average Molecular Weight

106.165

Monoisotopic Molecular Weight

106.07825032

Classification

Description

Belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Xylenes

Direct Parent

m-Xylenes

Alternative Parents

Substituents

M-xylene
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

xylene (CHEBI:28488 )
an aromatic compound (META-XYLENE )

Ontology

Sludge

Route of exposure:

Parenteral:

Enteral:

Ingestion

Biological location:

Subcellular:

Biofluid and excreta:

Role

Environmental role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	liquid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	-47.8 oC
Boiling Point	Not Available
Experimental Water Solubility	0.161 mg/mL at 25 oC	SANEMASA,I et al. (1982)
Experimental logP	3.20	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-9300000000-1d9e623f1ed39f29c5b6	2014-09-20	View Spectrum
GC-MS	1,3-Dimethylbenzene, non-derivatized, GC-MS Spectrum	splash10-052f-9400000000-2f01cb2d1d9a3cb2c00a	Spectrum
GC-MS	1,3-Dimethylbenzene, non-derivatized, GC-MS Spectrum	splash10-052f-9400000000-df0f65246037f2bfb507	Spectrum
GC-MS	1,3-Dimethylbenzene, non-derivatized, GC-MS Spectrum	splash10-0a4i-0900000000-2370bbe07a9d5e20584f	Spectrum
GC-MS	1,3-Dimethylbenzene, non-derivatized, GC-MS Spectrum	splash10-052f-9400000000-2f01cb2d1d9a3cb2c00a	Spectrum
GC-MS	1,3-Dimethylbenzene, non-derivatized, GC-MS Spectrum	splash10-052f-9400000000-df0f65246037f2bfb507	Spectrum
GC-MS	1,3-Dimethylbenzene, non-derivatized, GC-MS Spectrum	splash10-0a4i-0900000000-2370bbe07a9d5e20584f	Spectrum
Predicted GC-MS	1,3-Dimethylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-5900000000-8bb4470d1d34c4bdbba9	Spectrum
Predicted GC-MS	1,3-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-0900000000-1408ea7794c1dd42097e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-a18170561f3e5d8b9f5b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-9500000000-7f307619895b31097120	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-51ad3e28bd0c6572b441	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-51ad3e28bd0c6572b441	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-4900000000-1f1973b947c3c42a28b6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-2900000000-b1f1a68d446da42d7ad6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-9100000000-fc29268619d061ae3611	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-da7286fba0f1ecc72e96	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-861947f0491f909a2588	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-861947f0491f909a2588	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-1900000000-d421ee990836412c0901	2021-09-24	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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

1,3-DIMETHYL-BENZENE|M-XYLENE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

108-38-3

GoodScent ID

rw1257341

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
plastic	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

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).