PARSLEY, OLEORESIN (PETROSELINUM SPP.) (CHEM007054)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:20:57 UTC
Update Date2026-04-06 12:11:54 UTC
Accession NumberCHEM007054
Identification
Common NamePARSLEY, OLEORESIN (PETROSELINUM SPP.)
ClassSmall Molecule
DescriptionDillapiol is found in coriander. Dillapiol is a constituent of Japanese, Indian (Anethum sowa) and European (Anethum graveolens) dill oils and Piper species Also from seeds of Bunium persicum (black caraway) Dillapiole is an organic chemical compound and essential oil commonly extracted from dill weed, though can be found in a variety of other plants
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
5-Allyl 6,7-dimethoxy 1,3-benzodioxoleMeSH
1-Allyl-2,3-dimethoxy-4,5-(methylenedioxy)benzeneMeSH
2-Methyl-5-(1-methylethenyl)-1,3-benzodioxoleMeSH
1,3-Benzodioxole, 4,5-dimethoxy-6-(2-propenyl)- (9ci)HMDB
1-Allyl-2,3-dimethoxy-4,5-(methylenedioxy)-benzeneHMDB
1-Allyl-2,3-dimethoxy-4,5-methylenedioxybenzeneHMDB
4,5-Dimethoxy-6-(2-propenyl)-1,3-benzodioxoleHMDB
4,5-Dimethoxy-6-(2-propenyl)-1,3-benzodioxole, 9ciHMDB
6-Allyl-4,5-dimethoxy-1,3-benzodioxoleHMDB
Apiole (dill)HMDB
Dill apiolHMDB
Dill apioleHMDB
DillapioleHMDB
DillapiolKEGG
Chemical FormulaC12H14O4
Average Molecular Mass222.237 g/mol
Monoisotopic Mass222.089 g/mol
CAS Registry Number8025-95-4
IUPAC Name4,5-dimethoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole
Traditional Namedillapiol
SMILESCOC1=C(OC)C(CC=C)=CC2=C1OCO2
InChI IdentifierInChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3
InChI KeyLIKYNOPXHGPMIH-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Alkyl aryl ether
  • Benzenoid
  • Oxacycle
  • Ether
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.65 g/LALOGPS
logP2.33ALOGPS
logP2.38ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area36.92 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity59.04 m³·mol⁻¹ChemAxon
Polarizability22.94 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-1930000000-759fd9f5828da82064ebSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0190000000-65afe20a9d6ea8212ae4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-2490000000-a585b5b3566814b251fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03g3-6900000000-e4d0d60144cac96a91bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-a993c42f8477ed292846Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0690000000-969d0f40c3543ae56108Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0040-7900000000-72a37bef985f024191dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-434847f7ec0085e24b80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0390000000-7be09d177fcf76fa1e71Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldi-9520000000-f36f591d0e5c5b2747ddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-e696c56af8179794e7adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0970000000-d9ab44e0dc7f91b8576eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03fr-9700000000-dc4990fb9e6601280905Spectrum
MSMass Spectrum (Electron Ionization)splash10-00di-9660000000-7cd909d21ca4a4c8bb1eSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0030725
FooDB IDFDB002649
Phenol Explorer IDNot Available
KNApSAcK IDC00002737
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDillapiole
Chemspider ID9814
ChEBI ID544678
PubChem Compound ID10231
Kegg Compound IDC10449
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.