Showing Compound Card for Decanone-2 (CDB000270)

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Record Information
Version1.0
Created at2020-03-19 00:28:02 UTC
Updated at2020-11-18 16:34:58 UTC
CannabisDB IDCDB000270
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameDecanone-2
Description2-Decanone, also known as N-C8H17COCH3 or decan-2-one, 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). A methyl ketone that is decane in which the methylene hydrogens at position 2 are replaced by an oxo group. 2-Decanone is a very hydrophobic molecule, practically insoluble in water. It is a colorless water-like liquid with a floral, fatty and peach-like odor. It has a fermented cheesy taste. 2-Decanone is one of several ketones that are found in cannabis plants (PMID: 6991645 ). Outside of the human body, 2-Decanone is found, on average, in the highest concentration within kohlrabis.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Methyl N-octyl ketoneChEBI
Methyl octyl ketoneChEBI
N-C8H17COCH3ChEBI
Octyl methyl ketoneChEBI
Decan-2-oneHMDB
Decanedioic acid, monoethyl esterHMDB
2-DecanoneChEBI
Chemical FormulaC10H20O
Average Molecular Weight156.27
Monoisotopic Molecular Weight156.1514
IUPAC Namedecan-2-one
Traditional Name2-decanone
CAS Registry Number693-54-9
SMILES
CCCCCCCCC(C)=O
InChI Identifier
InChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3
InChI KeyZAJNGDIORYACQU-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 Point14 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.077 mg/mL at 25 °CNot Available
logP3.73Not Available
Predicted Properties
PropertyValueSource
logP3.63ALOGPS
logP3.47ChemAxon
logS-3.6ALOGPS
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 Count7ChemAxon
Refractivity48.43 m³·mol⁻¹ChemAxon
Polarizability20.55 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-3cfb3d0c237791cbce2a2015-03-01View Spectrum
GC-MSDecanone-2, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-19def653e5bb9fe84806Spectrum
GC-MSDecanone-2, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-19def653e5bb9fe84806Spectrum
Predicted GC-MSDecanone-2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-23bdc1d44eec062c68fbSpectrum
Predicted GC-MSDecanone-2, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0900000000-721680b316eacc1ff3fd2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-8900000000-6ae362282a577df917d32016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-a4c76405ce0c4f60b4c82016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-1f9fc80a0eebe31f13f52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2900000000-7d96fd749bce166faa552016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-9200000000-8418a99e41666c4ac8ef2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-f6034c6a8245c68a37ac2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-c0f21b08bc5ce30b8ec12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-6dd39f7eb4d1468d62d72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aor-9100000000-944f8ef456819ebc5d212021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aou-9000000000-73704d49f59f25e7e1902021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-3863abf647177cdc1deb2021-09-22View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 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 IDHMDB0031409
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003484
KNApSAcK IDC00034760
Chemspider ID12218
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12741
PDB IDNot Available
ChEBI ID77929
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 ]