Showing Compound Card for m-Xylene (CDB000722)

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Record Information
Version1.0
Created at2020-03-19 00:53:05 UTC
Updated at2020-12-07 19:07:43 UTC
CannabisDB IDCDB000722
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Namem-Xylene
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. m-Xylene is one of the aromatic benzenoids identified in Cannabis sativa (PMID: 6991645 ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,3-DimethylbenzeneChEBI
1,3-DimethylbenzolChEBI
1,3-XyleneChEBI
3-XyleneChEBI
m-DimethylbenzeneChEBI
m-MethyltolueneChEBI
m-XylolChEBI
Meta-xyleneChEBI
Chemical FormulaC8H10
Average Molecular Weight106.17
Monoisotopic Molecular Weight106.0783
IUPAC Name1,3-xylene
Traditional NameM-xylene
CAS Registry NumberNot Available
SMILES
CC1=CC(C)=CC=C1
InChI Identifier
InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
InChI KeyIVSZLXZYQVIEFR-UHFFFAOYSA-N
Chemical Taxonomy
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:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-052f-9300000000-1d9e623f1ed39f29c5b62014-09-20View Spectrum
GC-MSm-Xylene, non-derivatized, GC-MS Spectrumsplash10-052f-9400000000-2f01cb2d1d9a3cb2c00aSpectrum
GC-MSm-Xylene, non-derivatized, GC-MS Spectrumsplash10-052f-9400000000-df0f65246037f2bfb507Spectrum
GC-MSm-Xylene, non-derivatized, GC-MS Spectrumsplash10-0a4i-0900000000-2370bbe07a9d5e20584fSpectrum
GC-MSm-Xylene, non-derivatized, GC-MS Spectrumsplash10-052f-9400000000-2f01cb2d1d9a3cb2c00aSpectrum
GC-MSm-Xylene, non-derivatized, GC-MS Spectrumsplash10-052f-9400000000-df0f65246037f2bfb507Spectrum
GC-MSm-Xylene, non-derivatized, GC-MS Spectrumsplash10-0a4i-0900000000-2370bbe07a9d5e20584fSpectrum
Predicted GC-MSm-Xylene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-5900000000-8bb4470d1d34c4bdbba9Spectrum
Predicted GC-MSm-Xylene, 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
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0059810
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB005816
KNApSAcK IDC00035778
Chemspider ID7641
KEGG Compound IDC07208
BioCyc IDMETA-XYLENE
BiGG IDNot Available
Wikipedia LinkM-xylene
METLIN IDNot Available
PubChem Compound7929
PDB IDNot Available
ChEBI ID28488
References
General References
  1. Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]