Record Information
Version1.0
Creation date2010-04-08 22:08:49 UTC
Update date2018-05-28 23:25:52 UTC
Primary IDFDB009825
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl-delta-ionone
DescriptionIt is used as a food additive .
CAS Number7784-98-7
Structure
Thumb
Synonyms
SynonymSource
Methyl-δ-iononeGenerator
1-(2,6,6-Trimethyl-3-cyclohexen-1-yl)-1-penten-3-oneHMDB
1-(2,6,6-Trimethyl-3-cyclohexen-1-yl)pent-1-en-3-oneHMDB
5-(2,6,6-Trimethyl-3-cyclohexen-1-yl)-4-penten-3-oneHMDB
delta-MethyliononeHMDB
1-Penten-3-one, 1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-biospider
Methylionone, delta-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.0042 g/LALOGPS
logP4.35ALOGPS
logP4.06ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity66.98 m³·mol⁻¹ChemAxon
Polarizability25.06 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H22O
IUPAC name(1E)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)pent-1-en-3-one
InChI IdentifierInChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h6-9,11,13H,5,10H2,1-4H3/b9-8+
InChI KeyZQJCPDKTEXSWTH-CMDGGOBGSA-N
Isomeric SMILESCCC(=O)\C=C\C1C(C)C=CCC1(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
  • Megastigmane sesquiterpenoid
  • Sesquiterpenoid
  • 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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05p7-5900000000-cacdb36adb956fc1a1a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2790000000-7445bc73f150aeaa79b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-7920000000-b79bbbb180661a88dd78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9200000000-250debaca359dea020efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0190000000-5714a348fa661735c0e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-4890000000-a4d196c0f4d4eab09bffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05n1-5900000000-70b68aab3bc7f01016a1View in MoNA
ChemSpider ID4576434
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5463913
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32397
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID2308
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1032751
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
musk
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
patchouli
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oakmoss
  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