(E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one (CHEM027436)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:44:17 UTC
Update Date2016-11-09 01:18:27 UTC
Accession NumberCHEM027436
Identification
Common Name(E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one
ClassSmall Molecule
Description(E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one is found in fruits. (E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one is a constituent of lavender, prunes, green and black tea and spinach leaves.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC13H18O2
Average Molecular Mass206.281 g/mol
Monoisotopic Mass206.131 g/mol
CAS Registry Number77822-41-4
IUPAC Name(3E)-6-methyl-6-(5-methylfuran-2-yl)hept-3-en-2-one
Traditional Name(3E)-6-methyl-6-(5-methylfuran-2-yl)hept-3-en-2-one
SMILESCC(=O)\C=C\CC(C)(C)C1=CC=C(C)O1
InChI IdentifierInChI=1S/C13H18O2/c1-10(14)6-5-9-13(3,4)12-8-7-11(2)15-12/h5-8H,9H2,1-4H3/b6-5+
InChI KeyFBIJIFHUILHPFS-AATRIKPKSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Alpha,beta-unsaturated ketone
  • Furan
  • Enone
  • Acryloyl-group
  • Ketone
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
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 Solubility0.024 g/LALOGPS
logP3.71ALOGPS
logP3.12ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)19.85ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity62.38 m³·mol⁻¹ChemAxon
Polarizability24.12 ųChemAxon
Number of Rings1ChemAxon
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, Positivesplash10-00di-2900000000-5450d4b7cc7f61fe0d95Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-1970000000-9a264e093e0d7b4d245dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052s-3910000000-4253524c4be80f50d5abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ue9-9500000000-9ed16ce42f34cbd9588eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0290000000-e74f053f37540d730b88Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2980000000-3fa1bbe4eb3fd78d2e9aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kmr-5900000000-28a33b9ffb249bcd75a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-5900000000-32607bcf6eabf34c3c2dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-5900000000-e451d29e41050459bb21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01si-9300000000-7a65da41036145dec506Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0290000000-8cbca105cb98c43acd49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1950000000-a9d2ed5202187c5bdbe6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9700000000-2571199b64f15e223962Spectrum
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 IDHMDB0033196
FooDB IDFDB011208
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10387428
ChEBI IDNot Available
PubChem Compound ID21767560
Kegg Compound IDNot Available
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.