Showing Compound Card for Dodecanone-2 (CDB000272)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-03-19 00:28:09 UTC
Updated at2020-11-18 16:34:59 UTC
CannabisDB IDCDB000272
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameDodecanone-2
Description2-Dodecanone, also known as dodecan-2-one or dodecanone-(2), belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more α-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 2-dodecanone is considered to be an oxygenated hydrocarbon lipid molecule. 2-Dodecanone is a very hydrophobic molecule, practically insoluble in water. 2-Dodecanone is a citrus, floral, and fruity tasting compound. 2-Dodecanone has been detected, but not quantified, in several different foods, such as alcoholic beverages, fats and oils, garden tomato, and herbs and spices. 2-Dodecanone is one of several ketones that are known to occur in cannabis plants (PMID: 6991645 ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
12-(2,3-Dihydroxycyclopentyl)-2-dodecanoneHMDB
2,3-Epoxypropyl methanesulphonateHMDB
Decyl methyl ketoneHMDB
Dodecan-2-oneHMDB
Dodecanone-(2)HMDB
Methyl decyl ketoneHMDB
N-Decyl methyl ketoneHMDB
Chemical FormulaC12H24O
Average Molecular Weight184.32
Monoisotopic Molecular Weight184.1827
IUPAC Namedodecan-2-one
Traditional Namemethyl decyl ketone
CAS Registry Number6175-49-1
SMILES
CCCCCCCCCCC(C)=O
InChI Identifier
InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h3-11H2,1-2H3
InChI KeyLSKONYYRONEBKA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point21 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.74ALOGPS
logP4.36ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)19.64ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity57.63 m³·mol⁻¹ChemAxon
Polarizability24.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-3293f8f85d26475dec632015-03-01View Spectrum
GC-MSDodecanone-2, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-34e6acbca9cad7e87122Spectrum
GC-MSDodecanone-2, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-34e6acbca9cad7e87122Spectrum
Predicted GC-MSDodecanone-2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9200000000-0353d00aa5e15385eb24Spectrum
Predicted GC-MSDodecanone-2, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0900000000-ab1933445b5a3d0421542015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-5900000000-9126f214b8985aa865602015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-37d18b291c83e062574a2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-cf9811fb05e5749853412015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-2900000000-aa662eccf2d30e16197d2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9300000000-d14edf445ec441bbc9e32015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9100000000-07ec12e8bad7e14309772021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-0c4798dac932e7b979e02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-20a5578b404a8d3d5eb62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-ca9602a541fe011da51a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-b24721324e22c6311e7b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9200000000-9d3d006469f91c6ac7412021-09-22View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 22.53 MHz, CDCl3, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0031019
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003012
KNApSAcK IDC00029455
Chemspider ID21153
KEGG Compound IDC14996
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22556
PDB IDNot Available
ChEBI IDNot Available
References
General References
  1. Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]