ContaminantDB: BUTADIENE-STYRENE RUBBER

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:55:52 UTC

Update Date

2016-11-09 01:09:26 UTC

Accession Number

CHEM004878

Identification

Common Name

BUTADIENE-STYRENE RUBBER

Class

Small Molecule

Description

A vinylarene that is benzene carrying a vinyl group. It has been isolated from the benzoin resin produced by Styrax species.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
IARC Carcinogens Group 3

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Ethenylbenzene	ChEBI
Phenylethene	ChEBI
Phenylethylene	ChEBI
Styren	ChEBI
Styrol	ChEBI
Vinylbenzene	ChEBI
Monomer, styrene	MeSH
Styrene monomer	MeSH
Cinnamene	HMDB
Cinnamenol	HMDB
Cinnaminol	HMDB
Cinnamol	HMDB
Ethenyl-benzene	HMDB
Ethenylbenzene, 9ci	HMDB
Phenethylene	HMDB
Phenyl-ethylene	HMDB
Styrolene	HMDB
Vinyl benzene	HMDB
Vinyl-benzene	HMDB
Vinylbenzol	HMDB

Chemical Formula

C₈H₈

Average Molecular Mass

104.149 g/mol

Monoisotopic Mass

104.063 g/mol

CAS Registry Number

9003-55-8

IUPAC Name

ethenylbenzene

Traditional Name

styrene

SMILES

C=CC1=CC=CC=C1

InChI Identifier

InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2

InChI Key

PPBRXRYQALVLMV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
Aromatic hydrocarbon
Cyclic olefin
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

styrenes (CHEBI:27452 )
acyclic olefin (CHEBI:27452 )
vinylarene (CHEBI:27452 )
styrenes (C07083 )
a small molecule (CPD-1092 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	2.92	ALOGPS
logP	2.71	ChemAxon
logS	-3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	35.74 m³·mol⁻¹	ChemAxon
Polarizability	12.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0a4i-0900000000-582bcbfa5c258cd958c7	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0a4i-0900000000-582bcbfa5c258cd958c7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-9700000000-fcc077c4a70991516aa2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-000i-9000000000-65bc7025d0f253326456	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, positive	splash10-004i-9100000000-5280fafb1a35e353dc3d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 30V, positive	splash10-004i-9200000000-872c7b6ee7f7a539f7ac	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 50V, positive	splash10-004i-9200000000-f1c3135a0df129e8ec5f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 75V, positive	splash10-0fb9-9100000000-c41887824ab40bd09676	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 100V, positive	splash10-0ufr-9000000000-a08dcd64cf252eac173d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 125V, positive	splash10-0ufr-9000000000-6d6f3165b72ff298647c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 150V, positive	splash10-0ufr-9000000000-af157200fe186aee0519	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-257f37595a29cd4d0516	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1900000000-29144f6013919212fc12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056r-9300000000-55e21db93c2a93dcb229	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-93a8c8c37d30fea4dc59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-1346486826c15e466ac6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-6900000000-9cf38d14243780fea0da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-d9a37da852aa04958c50	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-9600000000-b66c0ed4c5a2ec64853d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-b463cbf4ba16bde190ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-138b8c24fd394024a31a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-138b8c24fd394024a31a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-73515b4a2a95628c8b69	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0udi-9800000000-1fdcf83a0134198725e5	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum