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Styrene oxide (CHEM004088)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:34:24 UTC
Update Date2016-11-09 01:09:16 UTC
Accession NumberCHEM004088
Identification
Common NameStyrene oxide
ClassSmall Molecule
DescriptionAn epoxide that is oxirane in which one of the hydrogens has been replaced by a phenyl group.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • IARC Carcinogens Group 2A
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(Epoxyethyl)benzeneChEBI
1,2-Epoxy-1-phenylethaneChEBI
1,2-EpoxyethylbenzeneChEBI
1-Phenyl-1,2-epoxyethaneChEBI
1-PhenyloxiraneChEBI
alpha,beta-EpoxystyreneChEBI
EpoxyethylbenzeneChEBI
EpoxystyreneChEBI
Phenethylene oxideChEBI
Phenyl oxiraneChEBI
Phenylethylene oxideChEBI
PhenyloxiraneChEBI
Styrene 7,8-oxideChEBI
Styrene epoxideChEBI
Styrene-7,8-oxideChEBI
Styryl oxideChEBI
a,b-EpoxystyreneGenerator
Α,β-epoxystyreneGenerator
Styrene oxideMeSH
Styrene oxide, (R)-isomerMeSH, HMDB
Styrene oxide, (S)-isomerMeSH, HMDB
Styrene oxide, (+-)-isomerMeSH, HMDB
Chemical FormulaC8H8O
Average Molecular Mass120.151 g/mol
Monoisotopic Mass120.058 g/mol
CAS Registry Number96-09-3
IUPAC Name2-phenyloxirane
Traditional Name(+-)-styrene oxide
SMILESC1OC1C1=CC=CC=C1
InChI IdentifierInChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2
InChI KeyAWMVMTVKBNGEAK-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.26 g/LALOGPS
logP1.72ALOGPS
logP1.74ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.33 m³·mol⁻¹ChemAxon
Polarizability12.95 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9100000000-65b82480c3888fa3d1d7View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9200000000-b4eb73a2a96ffcb5044fView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9100000000-2de812e0d003816c42f5View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9100000000-ea96f470ccc073c67843View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0kdi-9600000000-ee02f9b2bd239f01f9b0View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-0006-9300000000-0eb9051f4bf1612711c8View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9100000000-65b82480c3888fa3d1d7View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9200000000-b4eb73a2a96ffcb5044fView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9100000000-2de812e0d003816c42f5View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9100000000-ea96f470ccc073c67843View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0kdi-9600000000-ee02f9b2bd239f01f9b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-c316639ccb025ee50e01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-16295b16b89053220f20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-9200000000-8e87d360385ae6a8b2afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-90295e12456f0d4a93e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2900000000-50f3b50d2724c8bdba29View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-0a273d706a750a092c6bView in MoNA
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0062765
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc ID2-Phenyloxirane
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkStyrene_oxide
Chemspider IDNot Available
ChEBI ID17907
PubChem Compound ID7276
Kegg Compound IDC02083
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11551533
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19245253
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24320693