2-Octene (CHEM026013)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:44:19 UTC
Update Date2016-11-09 01:18:11 UTC
Accession NumberCHEM026013
Identification
Common Name2-Octene
ClassSmall Molecule
Description2-octene is a member of the class of compounds known as unsaturated aliphatic hydrocarbons. Unsaturated aliphatic hydrocarbons are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. 2-octene can be found in mango, which makes 2-octene a potential biomarker for the consumption of this food product. 2-octene can be found primarily in feces and saliva. The simplest isomer is 1-octene, an alpha-olefin used primarily as a co-monomer in production of polyethylene via the solution polymerization process. Several useful structural isomers of the octenes are obtained by dimerization of isobutene and 1-butene. These branched alkenes are used to alkylate phenols to give precursors to detergents .
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC8H16
Average Molecular Mass112.213 g/mol
Monoisotopic Mass112.125 g/mol
CAS Registry NumberNot Available
IUPAC Nameoct-2-ene
Traditional Name2-octene
SMILESCCCCCC=CC
InChI IdentifierInChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3
InChI KeyILPBINAXDRFYPL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassUnsaturated aliphatic hydrocarbons
Direct ParentUnsaturated aliphatic hydrocarbons
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Solubility0.005 g/LALOGPS
logP4.59ALOGPS
logP3.66ChemAxon
logS-4.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.73 m³·mol⁻¹ChemAxon
Polarizability15.57 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9000000000-10dd3d0c85b08bc53d40Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-1e1bd2540e4bc3208ae8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-3900000000-3a2903f299afe84956f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-2612ea4af9ecf601dd15Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-28cb15d99b12140ddd3fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-1f26e6fa41fd6e589e9aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9400000000-f01aa403661e4fad46b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-11928ed622f3341a1addSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-11928ed622f3341a1addSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-9000000000-1acec013fc6a9d7be722Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9100000000-d4aac1c5a22528b4711eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-50b30953b673a14f7a40Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-d569c35779dce8702797Spectrum
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 IDHMDB0061904
FooDB IDFDB005971
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID7834
ChEBI IDNot Available
PubChem Compound ID5364448
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Srivastava PC, Callahan AP, Cunningham EB, Knapp FF Jr: Potential cerebral perfusion agents: synthesis and evaluation of a radioiodinated vinylalkylbarbituric acid analogue. J Med Chem. 1983 May;26(5):742-6.
2. Qian H, Widenhoefer RA: Mechanism of the palladium-catalyzed intramolecular hydroalkylation of 7-octene-2,4-dione. J Am Chem Soc. 2003 Feb 26;125(8):2056-7.
3. Takabe K, Mase N, Hashimoto H, Tsuchiya A, Ohbayashi T, Yoda H: Chemoenzymatic synthesis of (E)-3,7-dimethyl-2-octene-1,8-diol isolated from the hairpencils of male Danaus chrysippus (African Monarch). Bioorg Med Chem Lett. 2003 Jun 16;13(12):1967-9.
4. Kranjc K, Polanc S, Kocevar M: Diels-Alder reactions of fused pyran-2-ones with maleimides: efficient syntheses of benz[e]isoindoles and related systems. Org Lett. 2003 Aug 7;5(16):2833-6.
5. Aschmann SM, Atkinson R: Rate constants for the gas-phase reactions of OH radicals with E-7-tetradecene, 2-methyl-1-tridecene and the C(7)-C(14) 1-alkenes at 295 +/- 1 K. Phys Chem Chem Phys. 2008 Jul 28;10(28):4159-64. doi: 10.1039/b803527j. Epub 2008 Jun 2.
6. Li YG, Chen HF, Tu MZ, Zhang PZ, Wang XY, Yuan JB, Yang WL: Identification, synthesis and quantification of process-related impurities in auraptene. J Pharm Biomed Anal. 2011 Sep 10;56(2):191-9. doi: 10.1016/j.jpba.2011.05.011. Epub 2011 May 19.
7. Maurizio Francesco Velati, Andrea Busca, Cristina Manfrotto, Marco Nicolini, Claudio Gianluca Pozzoli, 'Process for the preparation of mivacurium chloride.' U.S. Patent US20070293534, issued December 20, 2007.: http://www.google.ca/patents/US20070293534
8. Maurizio Francesco Velati, Andrea Busca, Cristina Manfrotto, Marco Nicolini, Claudio Gianluca Pozzoli, 'Process for the preparation of mivacurium chloride.' U.S. Patent US07872137, issued January 18, 2011.: http://www.google.ca/patents/US07872137