Record Information
Version1.0
Creation date2010-04-08 22:05:46 UTC
Update date2015-07-20 21:54:02 UTC
Primary IDFDB003345
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl pentyl ketone
DescriptionFlavouring ingredient
CAS Number106-68-3
Structure
Thumb
Synonyms
SynonymSource
3-OctanonHMDB
3-OctanoneHMDB
3-Oxooctanebiospider
Amyl ethyl ketonedb_source
EAKbiospider
Ethyl amyl ketoneHMDB
Ethyl amyl ketone [UN2271] [Flammable liquid]biospider
Ethyl n-amyl ketonebiospider
Ethyl n-amylketonebiospider
Ethyl n-pentyl ketonebiospider
Ethyl pentyl ketonedb_source
FEMA 2803db_source
N-amyl ethyl ketonebiospider
n-Octanone-3biospider
Octan-3-onebiospider
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 KeyInChIKey=RHLVCLIPMVJYKS-UHFFFAOYSA-N
Isomeric SMILESCCCCCC(=O)CC
Average Molecular Weight128
Monoisotopic Molecular Weight128
Classification
ClassificationNot classified
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 74.94%; H 12.58%; O 12.48%DFC
Melting PointNot Available
Boiling PointBp 165-166° (170°)DFC
Experimental Water Solubility2.6 mg/mL at 20 oCLANDE,SS et al. (1976)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd15 0.83DFC
Refractive Indexn23D 1.4156DFC
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
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 ID215929
ChEMBL IDCHEMBL2269087
KEGG Compound IDC17145
Pubchem Compound ID246728
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31295
CRC / DFC (Dictionary of Food Compounds) IDCWC31-L:CWC31-L
EAFUS ID2759
Dr. Duke IDOCTAN-3-ONE|3-OCTANONE|(+)-OCTAN-3-ONE
BIGG IDNot Available
KNApSAcK IDC00034765
HET IDNot Available
Flavornet ID106-68-3
GoodScent IDrw1004231
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
herb
  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
butter
  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
resin
  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
fresh
  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.
lavender
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mushroom
  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).