Showing Compound Card for pentadecanone-2 (CDB000273)

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Record Information
Version1.0
Created at2020-03-19 00:28:12 UTC
Updated at2020-12-07 19:07:19 UTC
CannabisDB IDCDB000273
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Namepentadecanone-2
Description2-Pentadecanone, also known as fema 3724, 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. 2-Pentadecanone is a very hydrophobic molecule, practically insoluble in water. 2-Pentadecanone is a celery, fresh, and jasmin tasting compound. It has been detected, but not quantified, in several different foods, such as milk and milk products, cauliflowers, cereals and cereal products, asparagus, and fruits. It has been isolated from hop (Humulus lupulus), coconut (Cocos nucifera) and other oils and it is also found in American cranberry, feijoa fruit, quince, asparagus, ginger, wheat bread, soybean, cooked rice and cheeses. Pentadecanone-2 is also one of several ketones known to occur in cannabis plants (PMID: 6991645 ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-PentandecanoneHMDB
FEMA 3724HMDB
Methyl tridecyl ketoneHMDB
Pentadecan-2-oneHMDB
Chemical FormulaC15H30O
Average Molecular Weight226.4
Monoisotopic Molecular Weight226.2297
IUPAC Namepentadecan-2-one
Traditional Name2-pentadecanone
CAS Registry Number2345-28-0
SMILES
CCCCCCCCCCCCCC(C)=O
InChI Identifier
InChI=1S/C15H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h3-14H2,1-2H3
InChI KeyCJPNOLIZCWDHJK-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 Point39 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.26ALOGPS
logP5.7ChemAxon
logS-6.1ALOGPS
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 Count12ChemAxon
Refractivity71.43 m³·mol⁻¹ChemAxon
Polarizability31.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSpentadecanone-2, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-3fd5f39b5a24aa916a28Spectrum
GC-MSpentadecanone-2, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-3fd5f39b5a24aa916a28Spectrum
Predicted GC-MSpentadecanone-2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9300000000-f9f53294a3a59e3d6cd7Spectrum
Predicted GC-MSpentadecanone-2, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSpentadecanone-2, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0190000000-3886d8a262112c0dabd32015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ar0-9880000000-b8057f966e91dc6d7e252015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9400000000-3da436a6976acb7ee9bf2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-41c242244b2203d285ee2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2190000000-53f59d01a3b50b3280232015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9210000000-d50e3f1249d6cc7e070a2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-9140000000-c22fec08165789c69b802021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-9000000000-4aff07828b08b985e61b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-8d3913278bd03bfb067a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-1c21d2d9b2ba3e5cdf942021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1090000000-094c7d4dcaf62da0ae882021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9210000000-1ae80c662c3ea0d40d4e2021-09-23View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0031081
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003086
KNApSAcK IDC00036262
Chemspider ID55242
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61303
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 ]