Record Information
Version1.0
Creation date2010-04-08 22:08:43 UTC
Update date2018-05-28 23:24:59 UTC
Primary IDFDB009640
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsobutylene-isoprene copolymer
DescriptionIsobutylene-isoprene copolymer belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. Isobutylene-isoprene copolymer is possibly neutral. Isobutylene-isoprene copolymer is a potentially toxic compound.
CAS Number9010-85-9
Structure
Thumb
Synonyms
SynonymSource
1,3-Butadiene, 2-methyl-, polymer with 2-methyl-1-propeneHMDB
2-Methyl-1,3-butadiene polymer with 2-methyl-1-propeneHMDB
Butyl rubberHMDB, MeSH
Butyl rubber, brominatedHMDB
Chlorinated isobutylene, isoprene polymerHMDB
Isobutylene, isoprene polymer, brominatedHMDB
Isobutylene-isoprene copolymer, chlorinatedHMDB
Isobutylene/isoprene copolymerHMDB
Poly(isobutylene-CO-isoprene)HMDB
Poly(isobutylene-co-isoprene)biospider
Predicted Properties
PropertyValueSource
logP1.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity24.58 m³·mol⁻¹ChemAxon
Polarizability8.58 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H16
IUPAC name2-methylbuta-1,3-diene; 2-methylprop-1-ene
InChI IdentifierInChI=1S/C5H8.C4H8/c1-4-5(2)3;1-4(2)3/h4H,1-2H2,3H3;1H2,2-3H3
InChI KeyVHOQXEIFYTTXJU-UHFFFAOYSA-N
Isomeric SMILESCC(C)=C.CC(=C)C=C
Average Molecular Weight124.2233
Monoisotopic Molecular Weight124.125200512
Classification
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassBranched unsaturated hydrocarbons
Direct ParentBranched unsaturated hydrocarbons
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Aliphatic acyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-5ce4fec0138fbe01d6be2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-5ce4fec0138fbe01d6be2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0900000000-5ce4fec0138fbe01d6be2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-517cb207530deaf2468b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-517cb207530deaf2468b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0900000000-517cb207530deaf2468b2016-08-03View Spectrum
NMRNot Available
ChemSpider ID56450
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62703
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32344
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1867
Dr. Duke IDNot Available
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