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 PropertiesNot Available
Chemical FormulaC15H30O
IUPAC name
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
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