Record Information
Version1.0
Creation date2010-04-08 22:05:39 UTC
Update date2018-05-28 23:10:48 UTC
Primary IDFDB003086
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Pentadecanone
DescriptionIsolated from hop (Humulus lupulus), coconut (Cocos nucifera) and other oilsand is also found in American cranberry, feijoa fruit, quince, asparagus, ginger, wheat bread, soybean, cooked rice and cheeses. Flavouring ingredient.
CAS Number2345-28-0
Structure
Thumb
Synonyms
SynonymSource
2-PentandecanoneHMDB
FEMA 3724HMDB
Methyl tridecyl ketoneHMDB
Pentadecan-2-oneHMDB
2-pentandecanonebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.00019 g/LALOGPS
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
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H30O
IUPAC namepentadecan-2-one
InChI IdentifierInChI=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
Isomeric SMILESCCCCCCCCCCCCCC(C)=O
Average Molecular Weight226.3981
Monoisotopic Molecular Weight226.229665582
Classification
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 79.58%; H 13.36%; O 7.07%DFC
Melting PointMp 39°DFC
Boiling PointBp0.7 104-106°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-3fd5f39b5a24aa916a28View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-3fd5f39b5a24aa916a28View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-f9f53294a3a59e3d6cd7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0190000000-3886d8a262112c0dabd3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ar0-9880000000-b8057f966e91dc6d7e25View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9400000000-3da436a6976acb7ee9bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-41c242244b2203d285eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2190000000-53f59d01a3b50b328023View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9210000000-d50e3f1249d6cc7e070aView in MoNA
ChemSpider ID55242
ChEMBL IDCHEMBL3273567
KEGG Compound IDNot Available
Pubchem Compound ID61303
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31081
CRC / DFC (Dictionary of Food Compounds) IDCQP16-H:CQP16-H
EAFUS ID2894
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00036262
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037671
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
jasmin
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
celery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference