Record Information
Version1.0
Creation date2010-04-08 22:05:37 UTC
Update date2018-05-28 23:10:40 UTC
Primary IDFDB003012
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Dodecanone
DescriptionConstituent of essential oil of rue (Ruta graveolens)and is also in hop oil (Humulus lupulus) and tomato leaf oil. 2-Dodecanone is found in many foods, some of which are fats and oils, alcoholic beverages, garden tomato, and herbs and spices.
CAS Number6175-49-1
Structure
Thumb
Synonyms
SynonymSource
12-(2,3-Dihydroxycyclopentyl)-2-dodecanoneHMDB
2,3-Epoxypropyl methanesulphonateHMDB
Decyl methyl ketoneHMDB
Dodecan-2-oneHMDB
Dodecanone-(2)HMDB
Methyl decyl ketoneHMDB
N-Decyl methyl ketoneHMDB
2,3-epoxypropyl Methanesulphonatebiospider
N-decyl methyl ketonebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.0027 g/LALOGPS
logP4.74ALOGPS
logP4.36ChemAxon
logS-4.8ALOGPS
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 Count9ChemAxon
Refractivity57.63 m³·mol⁻¹ChemAxon
Polarizability24.77 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H24O
IUPAC namedodecan-2-one
InChI IdentifierInChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h3-11H2,1-2H3
InChI KeyLSKONYYRONEBKA-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCC(C)=O
Average Molecular Weight184.3184
Monoisotopic Molecular Weight184.18271539
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 78.20%; H 13.12%; O 8.68%DFC
Melting PointMp 21°DFC
Boiling PointBp3.5 101°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 Indexn20D 1.4340DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-34e6acbca9cad7e87122View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-34e6acbca9cad7e87122View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-0353d00aa5e15385eb24View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0900000000-ab1933445b5a3d042154View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-5900000000-9126f214b8985aa86560View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-37d18b291c83e062574aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-cf9811fb05e574985341View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-2900000000-aa662eccf2d30e16197dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9300000000-d14edf445ec441bbc9e3View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-3293f8f85d26475dec63View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID21153
ChEMBL IDCHEMBL2228472
KEGG Compound IDC14996
Pubchem Compound ID22556
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31019
CRC / DFC (Dictionary of Food Compounds) IDCPX72-C:CPX72-C
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00029455
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1051921
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
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
citrus
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
orange
  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