Record Information
Version1.0
Creation date2010-04-08 22:07:54 UTC
Update date2015-07-20 22:17:59 UTC
Primary IDFDB008071
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number4437-51-8
Structure
Thumb
Synonyms
SynonymSource
Hexane 3ChEMBL, HMDB
4-DioneChEMBL, HMDB
3,4-HexandioneHMDB
BipropionylHMDB
Diethyl diketoneHMDB
DipropionylHMDB
FEMA 3168HMDB
Predicted 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
Chemical FormulaC6H10O2
IUPAC namehexane-3,4-dione
InChI IdentifierInChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3
InChI KeyKVFQMAZOBTXCAZ-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)C(=O)CC
Average Molecular Weight114.1424
Monoisotopic Molecular Weight114.068079564
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 Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 63.14%; H 8.83%; O 28.03%DFC
Melting PointFp -10°DFC
Boiling PointBp10 32°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd21 0.94DFC
Refractive Indexn21D 1.4130DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3,4-Hexanedione, non-derivatized, GC-MS Spectrumsplash10-0a6r-9000000000-14fe8c5d96403ec9248fSpectrum
GC-MS3,4-Hexanedione, non-derivatized, GC-MS Spectrumsplash10-0a6r-9000000000-caf9127e49f75f70f432Spectrum
GC-MS3,4-Hexanedione, non-derivatized, GC-MS Spectrumsplash10-0a6r-9000000000-14fe8c5d96403ec9248fSpectrum
GC-MS3,4-Hexanedione, non-derivatized, GC-MS Spectrumsplash10-0a6r-9000000000-caf9127e49f75f70f432Spectrum
Predicted GC-MS3,4-Hexanedione, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9000000000-916aa28ef0a92a9e6256Spectrum
Predicted GC-MS3,4-Hexanedione, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-8152f30ff61353542a19Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-9600000000-f9596a67d893c1e63ef7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-e6165b1ac41c889423d9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-860fac2428c5fb79bd4cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-9800000000-79da12dbd869dd5096beSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-d498227da81bae7322d1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9200000000-b6bbbcc9cecbc76a18e5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-87b9ad496965ff3eaa77Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-eeb617333f9bbde8d487Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dr-9700000000-85aa840d4a1d1557241eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-813dfe710acfe518a772Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-8e1220339a0c901fb185Spectrum
NMRNot Available
ChemSpider ID56310
ChEMBL IDCHEMBL1812853
KEGG Compound IDNot Available
Pubchem Compound ID62539
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31492
CRC / DFC (Dictionary of Food Compounds) IDDBQ52-E:DBQ52-E
EAFUS ID1626
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1026461
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
buttery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
toasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
almond
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference