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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:48:43 UTC
Update Date2019-07-23 06:17:09 UTC
HMDB IDHMDB0034880
Secondary Accession Numbers
  • HMDB34880
Metabolite Identification
Common 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. Outside of the human body, 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.
Structure
Data?1563862629
Synonyms
ValueSource
3-Methyl-2,4-nonandioneHMDB
3-Methylnonane-2,4-dioneHMDB
3-Octylpentane-2,4-dioneHMDB
3-Methyl-2,4-nonanedioneMeSH
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Name3-methylnonane-2,4-dione
Traditional Name3-methylnonane-2,4-dione
CAS Registry Number113486-29-6
SMILES
CCCCCC(=O)C(C)C(C)=O
InChI Identifier
InChI=1S/C10H18O2/c1-4-5-6-7-10(12)8(2)9(3)11/h8H,4-7H2,1-3H3
InChI KeyBGVBGAIWXAXBLP-UHFFFAOYSA-N
Chemical Taxonomy
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:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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 RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-9100000000-140a68c0405c550868a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2900000000-f5296ca6bd86a3f02d3cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9200000000-135baf39d468d8ad6658Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-c40f53abdfcb471712fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1900000000-e8a66447d39990b823a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01b9-6900000000-3831c27d8f31a17283d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0600-9200000000-5eed12a33c24be5fe3c7Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013455
KNApSAcK IDNot Available
Chemspider ID461444
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound529481
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .