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Toluene (FDB012454)

Record Information
Version1.0
Creation date2010-04-08 22:10:11 UTC
Update date2020-09-17 15:35:48 UTC
Primary IDFDB012454
Secondary Accession Numbers
  • FDB004976
Chemical Information
FooDB NameToluene
DescriptionToluene, also known as methylbenzene or toluol, belongs to the class of organic compounds known as toluenes. Although toluene has been detected in all living species, ranging from bacteria to humans, its main application is as a solvent for many industrial products, such as glues, paints, veterinary drugs, insecticides and agrochemicals. Toluene is a compound constituted by a benzene ring bearing a methyl group. In veterinary, toluene is used for the removal of ascarids (Toxocara canis and Toxascaris leonina) and hookworms (Ancylostoma caninum and Uncinaria stenocephala) and as an aid in removing tapeworms (Taenia pisiformis, Dipylidium caninum, and Echinococcus granulosus) from dogs and cats. Toluene is a sweet and paint tasting compound. Toluene is found in the highest concentration within several different plant sources, such as black walnuts, rosemaries, and corianders. Toluene has also been detected, but not quantified, in several different foods, such as prickly pears, citrus, yellow bell peppers, apples, and garden tomato.
CAS Number108-88-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.51 g/LALOGPS
logP2.56ALOGPS
logP2.49ChemAxon
logS-2.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.1 m³·mol⁻¹ChemAxon
Polarizability10.97 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H8
IUPAC nametoluene
InChI IdentifierInChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
InChI KeyYXFVVABEGXRONW-UHFFFAOYSA-N
Isomeric SMILESCC1=CC=CC=C1
Average Molecular Weight92.1384
Monoisotopic Molecular Weight92.062600256
Classification
Description Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentToluenes
Alternative Parents
Substituents
  • Toluene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Indirect biological role:

Environmental role:

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 91.25%; H 8.75%DFC
Melting PointFp -95°DFC
Boiling PointBp14.56 14.5°DFC
Experimental Water Solubility0.526 mg/mL at 25 oCSANEMASA,I et al. (1982)
Experimental logP2.73HANSCH,C ET AL. (1995)
Experimental pKapKa 54 (MeCN)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.87DFC
Refractive Indexn20D 1.4967DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-93f195a62ea6129f7e072014-09-20View Spectrum
GC-MSFoluene, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-21366c9a473a72238c27Spectrum
GC-MSFoluene, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-52239a45c9c9b566eb6bSpectrum
GC-MSFoluene, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-9484aa3a95c9d0168f91Spectrum
GC-MSFoluene, non-derivatized, GC-MS Spectrumsplash10-0006-9200000000-40a95d60297275bbf5b7Spectrum
GC-MSFoluene, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-21366c9a473a72238c27Spectrum
GC-MSFoluene, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-52239a45c9c9b566eb6bSpectrum
GC-MSFoluene, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-9484aa3a95c9d0168f91Spectrum
GC-MSFoluene, non-derivatized, GC-MS Spectrumsplash10-0006-9200000000-40a95d60297275bbf5b7Spectrum
Predicted GC-MSFoluene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-4e58dd253dfd47768489Spectrum
Predicted GC-MSFoluene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-1f40b8989b6d02b683a72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-55a3cd8f1a8934fefca22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-32369d8d8789022995d62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-ac6c69ea19d94fcc4bef2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-ac6c69ea19d94fcc4bef2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-65b85e7431f79c0337cf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-6c595507c6d341fba2bb2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-874dba65aad314ac5cbd2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016r-9000000000-38f2d3fc1e4ca15d775c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-5671d4c535a6553aaf0d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-5671d4c535a6553aaf0d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-d6e15df8624d98b1dd9c2021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Spectrum
ChemSpider ID1108
ChEMBL IDCHEMBL9113
KEGG Compound IDC01455
Pubchem Compound ID1140
Pubchem Substance IDNot Available
ChEBI ID17578
Phenol-Explorer IDNot Available
DrugBank IDDB01900
HMDB IDHMDB34168
CRC / DFC (Dictionary of Food Compounds) IDHGZ44-X:HGZ44-X
EAFUS IDNot Available
Dr. Duke IDMETHYLBENZENE|TOLUENE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDMBN
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID108-88-3
GoodScent IDrw1290031
SuperScent IDNot Available
Wikipedia IDToluene
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
encephalopathicDUKE
neurotoxic50910 A poison that interferes with the functions of the nervous system.CHEBI
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
paint
  1. 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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
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).