FENNEL, SWEET, OIL (FOENICULUM VULGARE MILL. VAR. DULCE (D.C.) ALEF.) (CHEM005742)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:06:01 UTC
Update Date2016-11-09 01:09:36 UTC
Accession NumberCHEM005742
Identification
Common NameFENNEL, SWEET, OIL (FOENICULUM VULGARE MILL. VAR. DULCE (D.C.) ALEF.)
ClassSmall Molecule
Description
Contaminant Sources
  • EAFUS Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC30H40O3
Average Molecular Mass448.647 g/mol
Monoisotopic Mass448.298 g/mol
CAS Registry Number8006-84-6
IUPAC Name1,3,3-trimethylbicyclo[2.2.1]heptan-2-one; 1-methoxy-4-(prop-2-en-1-yl)benzene; 1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene
Traditional Nameanethole; fenchone; tarragon
SMILESCOC1=CC=C(CC=C)C=C1.CC1(C)C2CCC(C)(C2)C1=O.[H]\C(C)=C(\[H])C1=CC=C(OC)C=C1
InChI IdentifierInChI=1S/C10H16O.2C10H12O/c1-9(2)7-4-5-10(3,6-7)8(9)11;2*1-3-4-9-5-7-10(11-2)8-6-9/h7H,4-6H2,1-3H3;3-8H,1-2H3;3,5-8H,1,4H2,2H3/b;4-3+;
InChI KeyOBHSPPLZGYJDIK-ITDJAWRYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Fenchane monoterpenoid
  • Bicyclic monoterpenoid
  • Aromatic monoterpenoid
  • Phenoxy compound
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Ketone
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
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 Solubility0.88 g/LALOGPS
logP2.54ALOGPS
logP2.94ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity47.88 m³·mol⁻¹ChemAxon
Polarizability17.46 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000900000-f73694f46267e49fcddaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000900000-f73694f46267e49fcddaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000900000-f73694f46267e49fcddaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-5d1441d954493fab2ffeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000900000-5d1441d954493fab2ffeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0000900000-5d1441d954493fab2ffeSpectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID6850740
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available