Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:10:14 UTC
Update date2018-05-29 00:59:05 UTC
Primary IDFDB012552
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameStyrene
DescriptionPresent in cranberry, bilberry, currants, grapes, vinegar, parsley, milk and dairy products, whisky, cocoa, coffee, tea, roasted filberts and peanuts. Flavouring ingredient. Polymers are used in ion-exchange resins in food processing. Indirect food additive arising from adhesives, oatings and packaging materials Styrene, also known as vinyl benzene, is a colorless oily liquid that evaporates easily and has a sweet smell, although high concentrations confer a less pleasant odor. Styrene is the precursor to polystyrene and several copolymers. Low levels of styrene occur naturally in plants as well as a variety of foods such as fruits, vegetables, nuts, beverages, and meats. Styrene is found in many foods, some of which are papaya, blackcurrant, alcoholic beverages, and fruits.
CAS Number100-42-5
Structure
Thumb
Synonyms
SynonymSource
EthenylbenzeneChEBI
PhenyletheneChEBI
PhenylethyleneChEBI
StyrenChEBI
StyrolChEBI
VinylbenzeneChEBI
CinnameneHMDB
CinnamenolHMDB
CinnaminolHMDB
CinnamolHMDB
Ethenyl-benzeneHMDB
Ethenylbenzene, 9ciHMDB
PhenethyleneHMDB
Phenyl-ethyleneHMDB
StyroleneHMDB
Vinyl benzeneHMDB
Vinyl-benzeneHMDB
VinylbenzolHMDB
Monomer, styreneHMDB
Styrene monomerHMDB
Benzene, ethenyl-biospider
Benzene, vinyl-biospider
Ethenylbenzene, 9CIdb_source
Ethylene, phenyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP2.92ALOGPS
logP2.71ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.74 m³·mol⁻¹ChemAxon
Polarizability12.18 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H8
IUPAC nameethenylbenzene
InChI IdentifierInChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
InChI KeyPPBRXRYQALVLMV-UHFFFAOYSA-N
Isomeric SMILESC=CC1=CC=CC=C1
Average Molecular Weight104.1491
Monoisotopic Molecular Weight104.062600256
Classification
Description belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • Aromatic hydrocarbon
  • Cyclic olefin
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 92.26%; H 7.74%DFC
Melting PointMp -33°DFC
Boiling PointBp20 48°DFC
Experimental Water Solubility0.31 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP2.95HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.91DFC
Refractive Indexn20D 1.5463DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0a4i-0900000000-582bcbfa5c258cd958c7View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0a4i-0900000000-582bcbfa5c258cd958c7View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-9700000000-fcc077c4a70991516aa2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-257f37595a29cd4d0516View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-29144f6013919212fc12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9300000000-55e21db93c2a93dcb229View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-93a8c8c37d30fea4dc59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-1346486826c15e466ac6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-6900000000-9cf38d14243780fea0daView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0udi-9800000000-1fdcf83a0134198725e5View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID7220
ChEMBL IDCHEMBL285235
KEGG Compound IDC19506
Pubchem Compound ID7501
Pubchem Substance IDNot Available
ChEBI ID27452
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34240
CRC / DFC (Dictionary of Food Compounds) IDHHX01-F:HHX01-F
EAFUS ID3551
Dr. Duke IDSTYROL|STYRENE
BIGG IDNot Available
KNApSAcK IDC00037855
HET IDNot Available
Flavornet ID100-42-5
GoodScent IDrw1009281
SuperScent IDNot Available
Wikipedia IDStyrene
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
irritantDUKE
narcotic35482 A narcotic or opioid substance, synthetic or semisynthetic agent producing profound analgesia, drowsiness, and changes in mood.DUKE
perfumery48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
balsamic
  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
gasoline
  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.
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
plastic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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).