N-Dodecene (CHEM009414)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:04:33 UTC
Update Date2016-11-09 01:13:59 UTC
Accession NumberCHEM009414
Identification
Common NameN-Dodecene
ClassSmall Molecule
Description1-dodecene 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. Thus, 1-dodecene is considered to be a hydrocarbon lipid molecule. 1-dodecene can be found in soy bean, which makes 1-dodecene a potential biomarker for the consumption of this food product. 1-dodecene can be found primarily in saliva. 1-dodecene exists in all eukaryotes, ranging from yeast to humans. 1-dodecene is an alkene with the formula C10H21CH=CH2, consisting of a chain of twelve carbon atoms terminating with a double bond. While there are many isomers of dodecene depending on which carbon the double bond is placed, this isomer is of greater commercial importance. It is classified as an alpha-olefin. Alpha-olefins are distinguished by having a double bond at the primary or alpha (α) position. This location of a double bond enhances the reactivity of the compound and makes it useful for a number of applications, especially for the production of detergents .
Contaminant Sources
  • FooDB Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Dodec-1-eneHMDB
DodeceneHMDB
Chemical FormulaC12H24
Average Molecular Mass168.319 g/mol
Monoisotopic Mass168.188 g/mol
CAS Registry Number112-41-4
IUPAC Namedodec-1-ene
Traditional Name1-dodecene
SMILESCCCCCCCCCCC=C
InChI IdentifierInChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,1,4-12H2,2H3
InChI KeyCRSBERNSMYQZNG-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 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 Solubility0.00037 g/LALOGPS
logP6.53ALOGPS
logP5.49ChemAxon
logS-5.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity57.06 m³·mol⁻¹ChemAxon
Polarizability23.88 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-07j2-9400000000-f41caa1b0c6529bd6b2fSpectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-07j2-9400000000-f41caa1b0c6529bd6b2fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002g-9300000000-eb835a0610deca430921Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-8d266ecc00d74e31e587Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-5900000000-9beb313294fc2a8d5677Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-5f3ca231a46ee2ed1fd7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-204c19facb70a3983100Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-2482db320fe60e6b218fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-8900000000-ba4ebd4b8d82ef5b2f38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aba-9000000000-91837ccde77b64a3eadcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-a1bce74048abcfb35c57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-c3e2f560647d46c995f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-63916477fa16a995df3cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-63916477fa16a995df3cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9800000000-1cd68959d8401b1476b6Spectrum
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 IDHMDB0059874
FooDB IDFDB005520
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link1-Dodecene
Chemspider ID7891
ChEBI IDNot Available
PubChem Compound ID8183
Kegg Compound IDNot Available
YMDB IDYMDB15916
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
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11. Wannaborworn M, Praserthdam P, Jongsomjit B: Observation of different catalytic activity of various 1-olefins during ethylene/1-olefin copolymerization with homogeneous metallocene catalysts. Molecules. 2011 Jan 7;16(1):373-83. doi: 10.3390/molecules16010373.
12. Cai Z, Ohmagari M, Nakayama Y, Shiono T: Highly Active Syndiospecific Living Polymerization of Higher 1-Alkene with ansa-Fluorenylamidodimethyltitanium Complex. Macromol Rapid Commun. 2009 Nov 2;30(21):1812-6. doi: 10.1002/marc.200900413. Epub 2009 Sep 1.
13. Nishino N, Arey J, Atkinson R: Rate constants for the gas-phase reactions of OH radicals with a series of C6-C14 alkenes at 299 +/- 2 K. J Phys Chem A. 2009 Feb 5;113(5):852-7. doi: 10.1021/jp809305w.
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