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Showing Compound Dillapional (FDB002475)

Record Information
Version1.0
Creation date2010-04-08 22:05:23 UTC
Update date2020-02-24 19:10:31 UTC
Primary IDFDB002475
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDillapional
DescriptionDillapional belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Dillapional has been detected, but not quantified in, dills (Anethum graveolens) and herbs and spices. This could make dillapional a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dillapional.
CAS Number38971-74-3
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
2,3-Dimethoxy-4,5-methylenedioxycinnamaldehydeHMDB
3-(2,3-Dimethoxy-4,5-methylenedioxyphenyl)-2-propen-1-alHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.5 g/LALOGPS
logP1.69ALOGPS
logP1.29ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area53.99 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity60.83 m³·mol⁻¹ChemAxon
Polarizability23.23 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H12O5
IUPAC name(2Z)-3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal
InChI IdentifierInChI=1S/C12H12O5/c1-14-10-8(4-3-5-13)6-9-11(12(10)15-2)17-7-16-9/h3-6H,7H2,1-2H3/b4-3-
InChI KeyUQBPCDWQJZVCPU-ARJAWSKDSA-N
Isomeric SMILESCOC1=C(OC)C(\C=C/C=O)=CC2=C1OCO2
Average Molecular Weight236.2207
Monoisotopic Molecular Weight236.068473494
Classification
Description Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxoles
Sub ClassNot Available
Direct ParentBenzodioxoles
Alternative Parents
Substituents
  • Benzodioxole
  • Anisole
  • Styrene
  • Alkyl aryl ether
  • Benzenoid
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Oxacycle
  • Ether
  • Acetal
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aldehyde
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 61.02%; H 5.12%; O 33.86%DFC
Melting PointMp 101-102°DFC
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDillapional, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-0690000000-50940729f4e8e7611bbfSpectrum
Predicted GC-MSDillapional, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDillapional, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-c3c428c797c3ab8d7a072016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-1190000000-8ba05e6c2afb66a84c6c2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-2910000000-fd0243058a694797d7e32016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-d11fb96839cb07c9bd132016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0390000000-ac99cb016402755f46952016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-3900000000-7f110f6745b9b7254e4f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-fede32bb506a07a3d0df2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a70-0690000000-78cb5a482d5350d7e6ac2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00os-9500000000-6dbd35f12f917faa2f752021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-94c44165e722b5c2ac942021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0190000000-0b7beecc6be1b2ab72ad2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-107u-9840000000-a194a69647f45936724d2021-09-25View Spectrum
NMRNot Available
ChemSpider ID30776838
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID340064
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30582
CRC / DFC (Dictionary of Food Compounds) IDCLZ79-R:CLZ79-R
EAFUS IDNot Available
Dr. Duke IDDILLAPIONAL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).