Record Information
Version1.0
Creation date2010-04-08 22:08:07 UTC
Update date2015-07-20 22:23:06 UTC
Primary IDFDB008526
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,3-Undecanedione
Description2,3-Undecanedione, also known as acetyl nonanoyl or acetyl pelargonyl, belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms. 2,3-Undecanedione is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,3-Undecanedione is an aldehydic, creamy, and dairy tasting compound.
CAS Number7493-59-6
Structure
Thumb
Synonyms
SynonymSource
2,3-UndecadioneHMDB
Acetyl nonanoylHMDB
Acetyl nonyrylHMDB
Acetyl pelargonylHMDB
FEMA 3090HMDB
Undecane-2,3-dioneHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.037 g/LALOGPS
logP3.55ALOGPS
logP3.76ChemAxon
logS-3.7ALOGPS
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 Count8ChemAxon
Refractivity53.77 m³·mol⁻¹ChemAxon
Polarizability22.64 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H20O2
IUPAC nameundecane-2,3-dione
InChI IdentifierInChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-11(13)10(2)12/h3-9H2,1-2H3
InChI KeyRMMFUALOIIVORL-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCC(=O)C(C)=O
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
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
Disposition

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.70%; H 10.94%; O 17.36%DFC
Melting PointNot Available
Boiling PointBp10 109-111°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, Positivesplash10-006x-9100000000-54a550220cd4babc8a20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0900000000-13554c9c4a559c324c01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03y1-7900000000-1b48acf9f314909ac3bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-d120ab7118b2b79a2819View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-32b8f783355c43e5af5eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001u-2900000000-5349f185c02480220e02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014u-9300000000-180fae4ca4bac0162490View in MoNA
ChemSpider ID55333
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61404
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31843
CRC / DFC (Dictionary of Food Compounds) IDDMZ80-D:DMZ80-D
EAFUS ID3794
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035121
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
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
aldehydic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
creamy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dairy
  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