Record Information
Version1.0
Creation date2010-04-08 22:08:04 UTC
Update date2015-07-20 22:22:10 UTC
Primary IDFDB008405
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namedelta-Methylionone
Descriptiondelta-Methylionone, also known as δ-methylionone, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on delta-Methylionone.
CAS Number79-89-0
Structure
Thumb
Synonyms
SynonymSource
Δ-methyliononeGenerator
3-Methyl-b-iononeHMDB
4-(2,6, 6-Trimethyl-1-cyclohexenyl)-3-methyl-3-buten-2-oneHMDB
4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-methyl-3-buten-2-oneHMDB
b-iso-MethyliononeHMDB
D-MethyliononeHMDB
delta-IraldeineHMDB
FEMA 2713HMDB
Isomethyl-beta-iononeHMDB
Methyl-delta-iononeHMDB
d-Methyliononedb_source
Delta-iraldeinebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.088 g/LALOGPS
logP4.49ALOGPS
logP3.67ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)19.58ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity66.18 m³·mol⁻¹ChemAxon
Polarizability25.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H22O
IUPAC name(3E)-3-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
InChI IdentifierInChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9H,6-8H2,1-5H3/b11-9+
InChI KeyNSSHGPBKKVJJMM-PKNBQFBNSA-N
Isomeric SMILESCC(=O)C(\C)=C\C1=C(C)CCCC1(C)C
Average Molecular Weight206.3239
Monoisotopic Molecular Weight206.167065326
Classification
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Cyclofarsesane sesquiterpenoid
  • Megastigmane sesquiterpenoid
  • Sesquiterpenoid
  • Ionone derivative
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 81.50%; H 10.75%; O 7.75%DFC
Melting PointNot Available
Boiling PointBp2 105-106° (Bp3.194°)DFC
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 Indexn25D 1.4969DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSdelta-Methylionone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01ox-2900000000-591f5c40bdcd447ac6ebSpectrum
Predicted GC-MSdelta-Methylionone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3980000000-03e8a62eda77589e1b8eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05n0-6910000000-036ff3133945a2d00159Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1003-9300000000-8d04eebaeb88fb42999fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0190000000-ceafb1926e4e5978a746Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-2890000000-bf7cbeb1e62dc5ec9d75Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02ga-4900000000-f7957e4beda95b179909Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1910000000-728c239e8cf3697cabffSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0600-7900000000-66cbf6ef9b7f29e5928eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-52196c794798dcaf6467Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0490000000-626a1896cc5089dca358Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0790000000-56276d7995cc937849efSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kuf-7910000000-32dfec568909b7404628Spectrum
NMRNot Available
ChemSpider ID4522526
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5372195
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31737
CRC / DFC (Dictionary of Food Compounds) IDDHQ46-V:DHQ46-V
EAFUS ID1896
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1045331
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
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ambergris
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
orris
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  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