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Showing Compound 1,3-Dimethylbenzene (FDB005816)

Record Information
Version1.0
Creation date2010-04-08 22:06:51 UTC
Update date2020-09-17 15:36:14 UTC
Primary IDFDB005816
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,3-Dimethylbenzene
Description1,3-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 Number108-38-3
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP3.15ALOGPS
logP3ChemAxon
logS-2.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.14 m³·mol⁻¹ChemAxon
Polarizability13.09 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H10
IUPAC name1,3-xylene
InChI IdentifierInChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
InChI KeyIVSZLXZYQVIEFR-UHFFFAOYSA-N
Isomeric SMILESCC1=CC(C)=CC=C1
Average Molecular Weight106.165
Monoisotopic Molecular Weight106.07825032
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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassXylenes
Direct Parentm-Xylenes
Alternative Parents
Substituents
  • M-xylene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Source:

Route of exposure:

Biological location:

Role

Environmental role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-052f-9300000000-1d9e623f1ed39f29c5b62014-09-20View Spectrum
GC-MS1,3-Dimethylbenzene, non-derivatized, GC-MS Spectrumsplash10-052f-9400000000-2f01cb2d1d9a3cb2c00aSpectrum
GC-MS1,3-Dimethylbenzene, non-derivatized, GC-MS Spectrumsplash10-052f-9400000000-df0f65246037f2bfb507Spectrum
GC-MS1,3-Dimethylbenzene, non-derivatized, GC-MS Spectrumsplash10-0a4i-0900000000-2370bbe07a9d5e20584fSpectrum
GC-MS1,3-Dimethylbenzene, non-derivatized, GC-MS Spectrumsplash10-052f-9400000000-2f01cb2d1d9a3cb2c00aSpectrum
GC-MS1,3-Dimethylbenzene, non-derivatized, GC-MS Spectrumsplash10-052f-9400000000-df0f65246037f2bfb507Spectrum
GC-MS1,3-Dimethylbenzene, non-derivatized, GC-MS Spectrumsplash10-0a4i-0900000000-2370bbe07a9d5e20584fSpectrum
Predicted GC-MS1,3-Dimethylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-5900000000-8bb4470d1d34c4bdbba9Spectrum
Predicted GC-MS1,3-Dimethylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-1408ea7794c1dd42097e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-a18170561f3e5d8b9f5b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9500000000-7f307619895b310971202016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-51ad3e28bd0c6572b4412016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-51ad3e28bd0c6572b4412016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4900000000-1f1973b947c3c42a28b62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2900000000-b1f1a68d446da42d7ad62021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-9100000000-fc29268619d061ae36112021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-da7286fba0f1ecc72e962021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-861947f0491f909a25882021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-861947f0491f909a25882021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1900000000-d421ee990836412c09012021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, CDCl3, experimental)Spectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke ID1,3-DIMETHYL-BENZENE|M-XYLENE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID108-38-3
GoodScent IDrw1257341
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).