Record Information
Version1.0
Creation date2015-05-07 20:28:36 UTC
Update date2019-11-26 03:21:56 UTC
Primary IDFDB030904
Secondary Accession Numbers
  • FDB008080
Chemical Information
FooDB Namehexan-3-one
Description3-hexanone, also known as ethyl propyl ketone or (E)-2-hexene-4-one, 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, 3-hexanone is considered to be an oxygenated hydrocarbon lipid molecule. 3-hexanone is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3-hexanone is a sweet, ether, and fruity tasting compound and can be found in a number of food items such as cereals and cereal products, common verbena, green zucchini, and oriental wheat, which makes 3-hexanone a potential biomarker for the consumption of these food products. 3-hexanone can be found primarily in feces and urine. 3-Hexanone (ethyl propyl ketone) is an organic compound with the formula C6H12O. It is a ketone used as a solvent and as a chemical intermediate .
CAS Number589-38-8
Structure
Thumb
Synonyms
SynonymSource
3-OxohexaneChEBI
Ethyl N-propyl ketoneChEBI
Ethyl propyl ketoneChEBI
Hexan-3-oneChEBI
Predicted Properties
PropertyValueSource
Water Solubility12.6 g/LALOGPS
logP1.59ALOGPS
logP1.95ChemAxon
logS-0.9ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.05 m³·mol⁻¹ChemAxon
Polarizability12.2 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H12O
IUPAC namehexan-3-one
InChI IdentifierInChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3
InChI KeyPFCHFHIRKBAQGU-UHFFFAOYSA-N
Isomeric SMILESCCCC(=O)CC
Average Molecular Weight100.1589
Monoisotopic Molecular Weight100.088815006
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:

Biological location:

Source:

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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3-Hexanone, non-derivatized, GC-MS Spectrumsplash10-054o-9000000000-5f5fc7b9733f9b4cffbbSpectrum
GC-MS3-Hexanone, non-derivatized, GC-MS Spectrumsplash10-054o-9000000000-7166c2e59f557283534fSpectrum
GC-MS3-Hexanone, non-derivatized, GC-MS Spectrumsplash10-054o-9000000000-5f5fc7b9733f9b4cffbbSpectrum
GC-MS3-Hexanone, non-derivatized, GC-MS Spectrumsplash10-054o-9000000000-7166c2e59f557283534fSpectrum
Predicted GC-MS3-Hexanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ab9-9000000000-92da37904e089295c380Spectrum
Predicted GC-MS3-Hexanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0udi-4900000000-fba23bcfce6e0fc8d0bfSpectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0a4i-9200000000-ab391fe484d74d2e5d7bSpectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0a4i-9000000000-d37048707f60af4c3ddeSpectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-054o-9000000000-f480eb2f152de94dc887Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-054o-9000000000-f6d606fe82c5b1172d55Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-3900000000-83aa81dd024ae863ad54Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9400000000-85cfd66144075267b694Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-f04b6b76a11b3ebd4f73Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-0e54355e695222772a5fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-79a882c98147bad72249Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05nf-9000000000-5bb39fbe03acc5ce93dfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-1f4e3fa1bc2ad21156e9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-29d5d7016d7db880eba3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-1997bcb1b30062474eedSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9100000000-93a3b6f541e915ace8fcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-702a378a0b227d3cdc43Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-b014a0bc6ce7cff19a56Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
2D NMR[1H,13C] 2D NMR SpectrumSpectrum
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 IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH 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
Flavours
FlavorCitations
ether
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
grape
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference