Record Information
Version1.0
Creation date2010-04-08 22:10:43 UTC
Update date2019-11-26 03:08:27 UTC
Primary IDFDB013455
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methyl-2,4-nonanedione
Description3-Methyl-2,4-nonanedione, also known as 3-octylpentane-2,4-dione, belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. 3-Methyl-2,4-nonanedione is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Methyl-2,4-nonanedione is a burnt, caramel, and fruity tasting compound. 3-Methyl-2,4-nonanedione has been detected, but not quantified in, fats and oils and tea. This could make 3-methyl-2,4-nonanedione a potential biomarker for the consumption of these foods.
CAS Number113486-29-6
Structure
Thumb
Synonyms
SynonymSource
3-Methyl-2,4-nonandioneHMDB
3-Methylnonane-2,4-dioneHMDB
3-Octylpentane-2,4-dioneHMDB
3-Methyl-2,4-nonanedioneMeSH
3-methyl-2,4-nonandionebiospider
3-methylnonane-2,4-dionebiospider
Predicted Properties
PropertyValueSource
Water Solubility1.32 g/LALOGPS
logP2.76ALOGPS
logP2.91ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)9.61ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity49.09 m³·mol⁻¹ChemAxon
Polarizability19.97 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H18O2
IUPAC name3-methylnonane-2,4-dione
InChI IdentifierInChI=1S/C10H18O2/c1-4-5-6-7-10(12)8(2)9(3)11/h8H,4-7H2,1-3H3
InChI KeyBGVBGAIWXAXBLP-UHFFFAOYSA-N
Isomeric SMILESCCCCCC(=O)C(C)C(C)=O
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
Classification
Description belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentBeta-diketones
Alternative Parents
Substituents
  • 1,3-diketone
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

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 KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-9100000000-140a68c0405c550868a7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2900000000-f5296ca6bd86a3f02d3cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9200000000-135baf39d468d8ad6658JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-c40f53abdfcb471712fbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1900000000-e8a66447d39990b823a3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01b9-6900000000-3831c27d8f31a17283d4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0600-9200000000-5eed12a33c24be5fe3c7JSpectraViewer
ChemSpider ID461444
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID529481
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34880
CRC / DFC (Dictionary of Food Compounds) IDJCO53-Q:JCO53-Q
EAFUS ID2414
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID113486-29-6
GoodScent IDrw1552451
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
straw
  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
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruit
  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
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
caramel
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
burnt
  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