Record Information
Version1.0
Creation date2010-04-08 22:10:10 UTC
Update date2019-11-26 03:06:45 UTC
Primary IDFDB012424
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Tridecanone
Description2-Tridecanone, also known as NSC 14763 or fema 3388, 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. Thus, 2-tridecanone is considered to be an oxygenated hydrocarbon lipid molecule. 2-Tridecanone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2-Tridecanone is a coconut, dairy, and earthy tasting compound. 2-Tridecanone has been detected, but not quantified in, several different foods, such as citrus, fats and oils, fruits, evergreen blackberries, and milk and milk products. This could make 2-tridecanone a potential biomarker for the consumption of these foods. 2-Tridecanone, with regard to humans, has been linked to the inborn metabolic disorder celiac disease.
CAS Number593-08-8
Structure
Thumb
Synonyms
SynonymSource
Hendecyl methyl ketoneChEBI
Methyl N-undecyl ketoneChEBI
Methyl undecyl ketoneChEBI
NSC 14763ChEBI
TridecanoneChEBI
Tridecanone-2ChEBI
2-TridecankjeHMDB
Ammonium palmitateHMDB
FEMA 3388HMDB
Mathyl undecyl kepojeHMDB
Tridecan-2-oneHMDB
2-TridecanoneChEBI
Methyl n-undecyl ketonebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.00082 g/LALOGPS
logP5.22ALOGPS
logP4.81ChemAxon
logS-5.4ALOGPS
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 Count10ChemAxon
Refractivity62.23 m³·mol⁻¹ChemAxon
Polarizability26.9 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H26O
IUPAC nametridecan-2-one
InChI IdentifierInChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3
InChI KeyCYIFVRUOHKNECG-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCC(C)=O
Average Molecular Weight198.3449
Monoisotopic Molecular Weight198.198365454
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 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:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 78.72%; H 13.21%; O 8.07%DFC
Melting PointMp 29°DFC
Boiling PointBp16 160°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 KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-f27d8cbcbb2a9eea32dfJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-f27d8cbcbb2a9eea32dfJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-f808fb6276ffa0532bbaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-0900000000-c9017be84af2da4e51c5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001m-5900000000-a4523c8ba50f0bbb8fe7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-0510fef007462a834c87JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-0a75c90e81e8be6b586cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-2900000000-863c7301548de32249a3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9300000000-33b48d8cea1cba8a2e1aJSpectraViewer
ChemSpider ID11132
ChEMBL IDCHEMBL480097
KEGG Compound IDNot Available
Pubchem Compound ID11622
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34148
CRC / DFC (Dictionary of Food Compounds) IDHGV52-E:HGV52-E
EAFUS ID3726
Dr. Duke IDTRIDECAN-2-ONE
BIGG IDNot Available
KNApSAcK IDC00036263
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1029481
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
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dairy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
milky
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coconut
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).