Record Information
Version1.0
Creation date2010-04-08 22:08:59 UTC
Update date2018-05-28 23:27:10 UTC
Primary IDFDB010156
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePseudoionone
DescriptionIt is used as a food additive .
CAS Number141-10-6
Structure
Thumb
Synonyms
SynonymSource
2,6-Dimethylundeca-2,6,8-triene-10-oneChEBI
6,10-Dimethyl-3,5,9-undecatrien-2-oneChEBI
6,10-Dimethyl-3,5,9-undecatriene-2-oneChEBI
CitrylideneacetoneChEBI
(3E,5E)-6,10-Dimethyl-3,5,9-undecatrien-2-oneHMDB
.psi.-iononeHMDB
2,6-Dimethyl hendeca-2,6,8-trien-10-oneHMDB
3,5,9-Undecatrien-2-one, 6,10-dimethyl, #1HMDB
3,5,9-Undecatrien-2-one, 6,10-dimethyl, #2HMDB
3,5,9-Undecatrien-2-one, 6,10-dimethyl, #3HMDB
6,10-Dimethyl-(e,e)-3,5,9-undecatrien-2-oneHMDB
6,10-Dimethylundeca-3,5,9-trien-2-oneHMDB
8-[N-Aziridylethylamino]-2,6-dimethyloctene-2HMDB
Laquo psiraquo -iononeHMDB
N-[2-(1-Aziridinyl)ethyl]-3,7-dimethyl-6-octen-1-amineHMDB
PseudoiononesHMDB
Psi-iononeHMDB
trans-.psi.-iononeHMDB
«psi»-iononebiospider
3,5,9-Undecatrien-2-one, 6,10-dimethyl-biospider
3,5,9-Undecatrien-2-one, 6,10-dimethyl-, (E,E)-biospider
Trans-.psi.-iononebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.079 g/LALOGPS
logP4.57ALOGPS
logP3.68ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)19.73ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity64.92 m³·mol⁻¹ChemAxon
Polarizability24.22 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H20O
IUPAC name(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one
InChI IdentifierInChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9+
InChI KeyJXJIQCXXJGRKRJ-KOOBJXAQSA-N
Isomeric SMILESCC(C)=CCC\C(C)=C\C=C\C(C)=O
Average Molecular Weight192.2973
Monoisotopic Molecular Weight192.151415262
Classification
Description belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point< 25 oC
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, Positivesplash10-05mo-9500000000-88a840082ecbb350c6a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-0900000000-2db17f4b4c990b982341View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00pu-4900000000-52ad299b7419d9c48519View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9200000000-2d38b7ef565b063e02a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-32871f26fdd2d0019cb5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-575b176dca9d2bf2b4cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-4900000000-19449ebc8c2cc7ea297dView in MoNA
ChemSpider ID1387980
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID1757003
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32498
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID3252
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1005841
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
sweet
  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.
citrus
  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.
balsamic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dusty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  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