Record Information
Version1.0
Creation date2010-04-08 22:06:30 UTC
Update date2018-05-29 00:40:07 UTC
Primary IDFDB005050
Secondary Accession Numbers
  • FDB003345
Chemical Information
FooDB NameMethylheptanone
DescriptionEthyl pentyl ketone, also known as 3-oxooctane or eak, is a member of the class of compounds known as ketones. Ketones 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, ethyl pentyl ketone is considered to be an oxygenated hydrocarbon lipid molecule. Ethyl pentyl ketone is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl pentyl ketone is a sweet, butter, and fresh tasting compound and can be found in a number of food items such as rosemary, hyssop, spearmint, and rocket salad (sspecies), which makes ethyl pentyl ketone a potential biomarker for the consumption of these food products. Ethyl pentyl ketone can be found primarily in feces and saliva. Ethyl pentyl ketone exists in all eukaryotes, ranging from yeast to humans.
CAS Number106-68-3
Structure
Thumb
Synonyms
SynonymSource
3-OxooctaneChEBI
Amyl ethyl ketoneChEBI
EAKChEBI
Ethyl amyl ketoneChEBI
Ethyl N-amyl ketoneChEBI
Ethyl N-pentyl ketoneChEBI
N-Amyl ethyl ketoneChEBI
Octan-3-oneChEBI
3-OctanonHMDB
3-OctanoneHMDB
Ethyl N-amylketoneHMDB
FEMA 2803HMDB
N-Octanone-3HMDB
Ethyl pentyl ketoneChEBI
Predicted Properties
PropertyValueSource
Water Solubility1.48 g/LALOGPS
logP2.61ALOGPS
logP2.84ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39.25 m³·mol⁻¹ChemAxon
Polarizability16.28 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H16O
IUPAC nameoctan-3-one
InChI IdentifierInChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3
InChI KeyRHLVCLIPMVJYKS-UHFFFAOYSA-N
Isomeric SMILESCCCCCC(=O)CC
Average Molecular Weight128.212
Monoisotopic Molecular Weight128.120115134
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
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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)splash10-05bf-9000000000-781901ca764a5f841104View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05bf-9000000000-c5ad6888f5d8235bbcbdView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05bf-9000000000-781901ca764a5f841104View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05bf-9000000000-c5ad6888f5d8235bbcbdView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-c2c048174c4c8d3d8228View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-ffaa377d52d739ba9f44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9400000000-f7381b3ecccb7b1c9936View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-7f234320bd480d9871b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-e4a3fd9e0a2d4bb13155View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-7900000000-5ba281eb40ef59122e53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0avi-9100000000-0ccdc24b3e039027a03aView in MoNA
MSMass Spectrum (Electron Ionization)splash10-05i3-9000000000-91e0504d51c6adb6a6dcView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDMETHYL-HEPTANONE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
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).