Record Information
Version1.0
Creation date2010-04-08 22:10:11 UTC
Update date2018-05-29 00:58:25 UTC
Primary IDFDB012454
Secondary Accession Numbers
  • FDB004976
Chemical Information
FooDB NameToluene
DescriptionIsolated from distilled tolu balsam (Myroxylon balsamum). Minor constituent of lime oil (Citrus aurantifolia) Toluene, formerly known as toluol, is a clear, water-insoluble liquid with the typical smell of paint thinners. It is an aromatic hydrocarbon that is widely used as an industrial feedstock and as a solvent. Toluene is found in many foods, some of which are orange bell pepper, pepper (c. annuum), yellow bell pepper, and parsley.
CAS Number108-88-3
Structure
Thumb
Synonyms
SynonymSource
MethylbenzeneChEBI
PhenylmethaneChEBI
ToluenChEBI
ToluolChEBI
Methyl-benzeneHMDB
Methylbenzene, 9ciHMDB
MethylbenzolHMDB
Monomethyl benzeneHMDB
Phenyl-methaneHMDB
Benzene, methyl-biospider
Methane, phenyl-biospider
Methylbenzene, 9CIdb_source
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-21366c9a473a72238c27View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-52239a45c9c9b566eb6bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-9484aa3a95c9d0168f91View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0006-9200000000-40a95d60297275bbf5b7View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-21366c9a473a72238c27View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-52239a45c9c9b566eb6bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-9484aa3a95c9d0168f91View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0006-9200000000-40a95d60297275bbf5b7View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-4e58dd253dfd47768489View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-1f40b8989b6d02b683a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-55a3cd8f1a8934fefca2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-32369d8d8789022995d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-ac6c69ea19d94fcc4befView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-ac6c69ea19d94fcc4befView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-65b85e7431f79c0337cfView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-93f195a62ea6129f7e07View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
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
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).