Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:43:38 UTC
Update Date2023-02-21 17:20:39 UTC
HMDB IDHMDB0031492
Secondary Accession Numbers
  • HMDB31492
Metabolite Identification
Common Name3,4-Hexanedione
Description3,4-Hexanedione belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms. Thus, 3,4-hexanedione is considered to be an oxygenated hydrocarbon. 3,4-Hexanedione is an almond, buttery, and caramel tasting compound. Based on a literature review a significant number of articles have been published on 3,4-Hexanedione.
Structure
Data?1677000039
Synonyms
ValueSource
Hexane 3ChEMBL, HMDB
4-DioneChEMBL, HMDB
3,4-HexandioneHMDB
BipropionylHMDB
Diethyl diketoneHMDB
DipropionylHMDB
FEMA 3168HMDB
Chemical FormulaC6H10O2
Average Molecular Weight114.1424
Monoisotopic Molecular Weight114.068079564
IUPAC Namehexane-3,4-dione
Traditional Name3,4-hexanedione
CAS Registry Number4437-51-8
SMILES
CCC(=O)C(=O)CC
InChI Identifier
InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3
InChI KeyKVFQMAZOBTXCAZ-UHFFFAOYSA-N
Chemical Taxonomy
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 Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-10 °CNot Available
Boiling Point123.00 to 125.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP-0.321 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility30.7 g/LALOGPS
logP1.1ALOGPS
logP1.8ChemAxon
logS-0.57ALOGPS
pKa (Strongest Acidic)16.54ChemAxon
pKa (Strongest Basic)-8.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.79 m³·mol⁻¹ChemAxon
Polarizability12.24 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+125.78531661259
DarkChem[M-H]-120.67131661259
DeepCCS[M+H]+125.22730932474
DeepCCS[M-H]-122.08930932474
DeepCCS[M-2H]-159.08830932474
DeepCCS[M+Na]+133.99130932474
AllCCS[M+H]+128.332859911
AllCCS[M+H-H2O]+124.032859911
AllCCS[M+NH4]+132.432859911
AllCCS[M+Na]+133.532859911
AllCCS[M-H]-128.032859911
AllCCS[M+Na-2H]-131.232859911
AllCCS[M+HCOO]-134.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,4-HexanedioneCCC(=O)C(=O)CC1132.5Standard polar33892256
3,4-HexanedioneCCC(=O)C(=O)CC714.3Standard non polar33892256
3,4-HexanedioneCCC(=O)C(=O)CC799.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,4-Hexanedione,1TMS,isomer #1CC=C(O[Si](C)(C)C)C(=O)CC1091.8Semi standard non polar33892256
3,4-Hexanedione,1TMS,isomer #1CC=C(O[Si](C)(C)C)C(=O)CC1044.1Standard non polar33892256
3,4-Hexanedione,2TMS,isomer #1CC=C(O[Si](C)(C)C)C(=CC)O[Si](C)(C)C1287.5Semi standard non polar33892256
3,4-Hexanedione,2TMS,isomer #1CC=C(O[Si](C)(C)C)C(=CC)O[Si](C)(C)C1233.4Standard non polar33892256
3,4-Hexanedione,1TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C(=O)CC1326.5Semi standard non polar33892256
3,4-Hexanedione,1TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C(=O)CC1256.0Standard non polar33892256
3,4-Hexanedione,2TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C(=CC)O[Si](C)(C)C(C)(C)C1730.7Semi standard non polar33892256
3,4-Hexanedione,2TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C(=CC)O[Si](C)(C)C(C)(C)C1653.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3,4-Hexanedione EI-B (Non-derivatized)splash10-0a6r-9000000000-14fe8c5d96403ec9248f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3,4-Hexanedione EI-B (Non-derivatized)splash10-0a6r-9000000000-caf9127e49f75f70f4322017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3,4-Hexanedione EI-B (Non-derivatized)splash10-0a6r-9000000000-14fe8c5d96403ec9248f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3,4-Hexanedione EI-B (Non-derivatized)splash10-0a6r-9000000000-caf9127e49f75f70f4322018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Hexanedione GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-916aa28ef0a92a9e62562017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Hexanedione GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Hexanedione 10V, Positive-QTOFsplash10-014i-1900000000-8152f30ff61353542a192015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Hexanedione 20V, Positive-QTOFsplash10-066r-9600000000-f9596a67d893c1e63ef72015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Hexanedione 40V, Positive-QTOFsplash10-0a4i-9000000000-e6165b1ac41c889423d92015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Hexanedione 10V, Negative-QTOFsplash10-03di-1900000000-860fac2428c5fb79bd4c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Hexanedione 20V, Negative-QTOFsplash10-08fr-9800000000-79da12dbd869dd5096be2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Hexanedione 40V, Negative-QTOFsplash10-0a4i-9000000000-d498227da81bae7322d12015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Hexanedione 10V, Positive-QTOFsplash10-0a4i-9200000000-b6bbbcc9cecbc76a18e52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Hexanedione 20V, Positive-QTOFsplash10-0a4i-9000000000-87b9ad496965ff3eaa772021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Hexanedione 40V, Positive-QTOFsplash10-0a4l-9000000000-eeb617333f9bbde8d4872021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Hexanedione 10V, Negative-QTOFsplash10-03dr-9700000000-85aa840d4a1d1557241e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Hexanedione 20V, Negative-QTOFsplash10-0a4i-9000000000-813dfe710acfe518a7722021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Hexanedione 40V, Negative-QTOFsplash10-0a4l-9000000000-8e1220339a0c901fb1852021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008071
KNApSAcK IDNot Available
Chemspider ID56310
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62539
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1026461
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.. .