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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
Thumb
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
Predicted Chromatographic Properties
Spectra
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.. .