Record Information
Version1.0
Creation date2010-04-08 22:06:23 UTC
Update date2019-11-26 03:00:13 UTC
Primary IDFDB004763
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl benzene
DescriptionEthyl benzene, also known as ethylbenzol or alpha-methyltoluene, belongs to benzene and substituted derivatives class of compounds. Those are aromatic compounds containing one monocyclic ring system consisting of benzene. Ethyl benzene can be found in black walnut and safflower, which makes ethyl benzene a potential biomarker for the consumption of these food products. Ethyl benzene can be found primarily in blood and feces. Ethyl benzene exists in all eukaryotes, ranging from yeast to humans. Ethyl benzene is formally rated as possibly a carcinogenic (IARC 2B) potentially toxic compound. Ethyl benzene is an organic compound with the formula C6H5CH2CH3. It is a highly flammable, colorless liquid with an odor similar to that of gasoline. This monocyclic aromatic hydrocarbon is important in the petrochemical industry as an intermediate in the production of styrene, the precursor to polystyrene, a common plastic material. In 2012, more than 99% of ethylbenzene produced was consumed in the production of styrene. Ethyl benzene is also used to make other chemicals, in fuel, and as a solvent in inks, rubber adhesives, varnishes, and paints. Ethyl benzene exposure can be determined by testing for the breakdown products in urine . Following oral exposure, a gastric lavage is recommended. Protect airway by placement in Trendelenburg and left lateral decubitus position or by endotracheal intubation. Control any seizures first. Following inhalation, move patient to fresh air. Monitor for respiratory distress. If cough or difficulty breathing develops, evaluate for respiratory tract irritation, bronchitis, or pneumonitis. Administer oxygen and assist ventilation as required. Following eye exposure, irrigate exposed eyes with copious amounts of room temperature water for at least 15 minutes. In case of dermal exposure, remove contaminated clothing and wash exposed area thoroughly with soap and water. Treat dermal irritation or burns with standard topical therapy. Patients developing dermal hypersensitivity reactions may require treatment with systemic or topical corticosteroids or antihistamines. Some chemicals can produce systemic poisoning by absorption through intact skin. Carefully observe patients with dermal exposure for the development of any systemic signs or symptoms and administer symptomatic treatment as necessary (T36) (T3DB).
CAS Number100-41-4
Structure
Thumb
Synonyms
SynonymSource
alpha-MethyltolueneChEBI
AethylbenzolChEBI
EthylbenzolChEBI
EthylenzeneChEBI
PhenylethaneChEBI
a-MethyltolueneGenerator
Α-methyltolueneGenerator
1-EthylbenzeneHMDB
EBHMDB
EthylbenzeneHMDB
α-methyltoluenebiospider
Aethylbenzol(german)biospider
Alpha-methyltoluenebiospider
Aromatic hydrocarbons, C12-20biospider
Aromatic hydrocarbons, C12-2Obiospider
Benzene, ethenylbiospider
Benzene, ethyl-biospider
Benzene, ethyl-, benzylatedbiospider
Ethyl benzenebiospider
Ethyl benzene(dot)biospider
Ethyl-benzenebiospider
Ethylbenzeenbiospider
Ethylbenzene [un1175] [flammable Liquid]biospider
Etilbenzenebiospider
Etylobenzenbiospider
ghl.PD_Mitscher_leg0.1024biospider
HSDB 84biospider
PYLbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP3.27ALOGPS
logP2.93ChemAxon
logS-2.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.7 m³·mol⁻¹ChemAxon
Polarizability12.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H10
IUPAC nameethylbenzene
InChI IdentifierInChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChI KeyYNQLUTRBYVCPMQ-UHFFFAOYSA-N
Isomeric SMILESCCC1=CC=CC=C1
Average Molecular Weight106.165
Monoisotopic Molecular Weight106.07825032
Classification
Description belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • 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:

Process

Naturally occurring process:

Role

Environmental role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point-94.9 oC
Boiling PointNot Available
Experimental Water Solubility0.169 mg/mL at 25 oCSANEMASA,I et al. (1982)
Experimental logP3.15HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-e311097b1353d1f46e6eJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9200000000-c2b5306fbaeb48134d6bJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0a4i-1900000000-ff5c54f00a3ae0d72793JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-e311097b1353d1f46e6eJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9200000000-c2b5306fbaeb48134d6bJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0a4i-1900000000-ff5c54f00a3ae0d72793JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9300000000-c7e86064f086caf02674JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-3d28e81794c61465b233JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-ea2447a1e61e24730a44JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-1824048a45b025a1f4aaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-8ca4acb96694435a7851JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-5b9ea9d3d5b6f3bbb587JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a70-9600000000-dc68589987b1b4f1e625JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0006-9100000000-1cec483f116a110c0c16JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC07111
Pubchem Compound ID7500
Pubchem Substance IDNot Available
ChEBI ID16101
Phenol-Explorer IDNot Available
DrugBank IDDB01722
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDETHYLBENZENE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
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).