Record Information
Version1.0
Creation date2010-04-08 22:05:45 UTC
Update date2018-01-23 18:58:20 UTC
Primary IDFDB003341
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,3-Octanedione
DescriptionFlavouring material for coffee. 2,3-Octanedione is found in coffee and coffee products and rosemary.
CAS Number585-25-1
Structure
Thumb
Synonyms
SynonymSource
2,3-DioxooctaneHMDB
2,3-OctadioneHMDB
2,3-OctandioneHMDB
Methyl pentyl diketoneHMDB
octane-2,3-dionebiospider
Predicted Properties
PropertyValueSource
Water Solubility2.1 g/LALOGPS
logP2.31ALOGPS
logP2.43ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)16.22ChemAxon
pKa (Strongest Basic)-8.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39.97 m³·mol⁻¹ChemAxon
Polarizability16.28 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H14O2
IUPAC nameoctane-2,3-dione
InChI IdentifierInChI=1S/C8H14O2/c1-3-4-5-6-8(10)7(2)9/h3-6H2,1-2H3
InChI KeyXCBBNTFYSLADTO-UHFFFAOYSA-N
Isomeric SMILESCCCCCC(=O)C(C)=O
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
Classification
Description belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-diketones
Alternative Parents
Substituents
  • Alpha-diketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 67.57%; H 9.92%; O 22.50%DFC
Melting PointNot Available
Boiling PointBp17 65-67°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 Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-64da66dfa75c6c26bb11View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-1900000000-80095b918c7f36c7c5e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05i3-9500000000-3f95e1391470d0d177bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-2773cbabfa18d25aba06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1900000000-8a5c60aef76fbd632ad4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-9400000000-facdc257ab1efc088b07View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00rf-9100000000-436f7735623dfb3b5330View in MoNA
ChemSpider ID10965
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11449
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31293
CRC / DFC (Dictionary of Food Compounds) IDCWB94-B:CWB94-B
EAFUS ID2750
Dr. Duke IDOCTANE-2,3-DIONE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1569281
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
dill
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cooked
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
broccoli
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
buttery
  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).