Showing Compound Card for 2-Octanone (CDB000700)

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Record Information
Version1.0
Created at2020-03-19 00:51:50 UTC
Updated at2020-12-07 19:07:42 UTC
CannabisDB IDCDB000700
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Octanone
Description2-Octanone 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. 2-Octanone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2-Octanone is a trace constituent of plant oils. It is also a flavoring ingredient. 2-octanone has a very distinct odor that is described as musty, ketonic, bleu and parmesan cheese-like with earthy and dairy nuances. The associated flavor is described s woody, cheesy or mushroom-like. In the cosmetic industry 2-octanone is used as a perfuming agent. Also present in mushrooms, coffee, cocoa, beer, butter, carrot seeds, apple, apricot, banana, papaya, wheat bread, other breads, cheddar cheese, Swiss cheese, black tea, roasted filbert, plum brandy and cooked shrimp. 2-octanone is one of several ketones found in Cannabis sativa (PMID: 6991645 ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
N-Hexyl methyl ketoneChEBI
Hexyl methyl ketoneMeSH
Octan-2-oneChEMBL, HMDB
FEMA 2802HMDB
2-OctanoneMeSH
Chemical FormulaC8H16O
Average Molecular Weight128.21
Monoisotopic Molecular Weight128.1201
IUPAC Nameoctan-2-one
Traditional Name2-octanone
CAS Registry Number111-13-7
SMILES
CCCCCCC(C)=O
InChI Identifier
InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
InChI KeyZPVFWPFBNIEHGJ-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:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point-16 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.9 mg/mL at 20 °CNot Available
logP2.37Not Available
Predicted Properties
PropertyValueSource
logP2.54ALOGPS
logP2.59ChemAxon
logS-2.2ALOGPS
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 Count5ChemAxon
Refractivity39.23 m³·mol⁻¹ChemAxon
Polarizability16.37 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)splash10-052f-9000000000-52b01ebb1c5b2d3316c72015-03-01View Spectrum
GC-MS2-Octanone, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-eb76e1a919e8ba73aebcSpectrum
GC-MS2-Octanone, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-0c79f07e8e0b16f54caaSpectrum
GC-MS2-Octanone, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-e8eee7d65060bf23e4f7Spectrum
GC-MS2-Octanone, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-1a27068f4efa2d8111acSpectrum
GC-MS2-Octanone, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-eb76e1a919e8ba73aebcSpectrum
GC-MS2-Octanone, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-0c79f07e8e0b16f54caaSpectrum
GC-MS2-Octanone, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-e8eee7d65060bf23e4f7Spectrum
GC-MS2-Octanone, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-1a27068f4efa2d8111acSpectrum
Predicted GC-MS2-Octanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-4eaf5573633227d6579aSpectrum
Predicted GC-MS2-Octanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-1900000000-8a73689a15a142fe9d542016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03fr-7900000000-2d48af0e24a02dc25eb02016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-8e8c8c5781d90ef01dc82016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-cf42078e94987c04b9012016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-4900000000-9a6ffd82ab0a457f79fe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9200000000-2bf2f5b30ac35d9185112016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-e8448bc978ba2df6edde2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2900000000-5595e054396126f6abb02021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-507b09a57f62a6ceb31b2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aor-9000000000-b87fc221c68734225d792021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-0165058ceb44f636e0402021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-a228c73b6b89754b37f12021-09-25View 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 IDHMDB0031294
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003344
KNApSAcK IDNot Available
Chemspider ID7802
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOctanone
METLIN IDNot Available
PubChem Compound8093
PDB IDNot Available
ChEBI ID87434
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 ]