Record Information
Version1.0
Creation date2010-04-08 22:09:06 UTC
Update date2018-05-28 23:27:42 UTC
Primary IDFDB010379
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone
DescriptionIt is used as a food additive .
CAS Number18114-49-3
Structure
Thumb
Synonyms
SynonymSource
2,3-Butanedione trimerHMDB
Diacetyl trimerHMDB
2,3-Diacetyl-3 alpha,5,6,6 alpha-tetrahydro-6 alpha-hydroxy-2,3 alpha,5-trimethylfuro(2,3-D)-1,3-dioxileMeSH
Predicted Properties
PropertyValueSource
Water Solubility12.4 g/LALOGPS
logP0.35ALOGPS
logP1.54ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)10.08ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area82.06 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity60.15 m³·mol⁻¹ChemAxon
Polarizability25.18 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H18O6
IUPAC name1-{2-acetyl-6a-hydroxy-2,3a,5-trimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl}ethan-1-one
InChI IdentifierInChI=1S/C12H18O6/c1-7(13)9(3)6-12(15)11(5,16-9)17-10(4,18-12)8(2)14/h15H,6H2,1-5H3
InChI KeyTXTNKDRGVWKECN-UHFFFAOYSA-N
Isomeric SMILESCC(=O)C1(C)CC2(O)OC(C)(OC2(C)O1)C(C)=O
Average Molecular Weight258.2677
Monoisotopic Molecular Weight258.110338308
Classification
Description belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentKetals
Alternative Parents
Substituents
  • Ketal
  • Tetrahydrofuran
  • Meta-dioxolane
  • Ketone
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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 Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9610000000-ad42410313cf974eecf1View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0006-9040000000-855c83f67060814233d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pb9-2490000000-bfc95ed54ac6ac8cf4a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-4290000000-017f91d4f2e46a023e86View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9100000000-99f335cf35c857ccbe5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-2cef760302c9835da0ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-7090000000-1ce028ad9254ae7b1d6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-9300000000-d88590b24d3fc7e3c11eView in MoNA
ChemSpider ID167940
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID193527
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32527
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID3626
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1548311
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
butter
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  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