Record Information
Version1.0
Creation date2010-04-08 22:12:02 UTC
Update date2015-07-20 23:21:55 UTC
Primary IDFDB015768
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namebeta-Ionol
DescriptionFlavouring ingredient
CAS Number22029-76-1
Structure
Thumb
Synonyms
SynonymSource
2-Hydroxy-beta-iononebiospider
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-olbiospider
4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-olbiospider
4-(2,6,6-Trimethyl-1-cyclohexenyl)-but-3-en-2-olHMDB
b-Ionoldb_source
beta-Ionolbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.33 g/LALOGPS
logP4.44ALOGPS
logP3.04ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)16.95ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity62.82 m³·mol⁻¹ChemAxon
Polarizability23.98 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H22O
IUPAC name(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ol
InChI IdentifierInChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3/b8-7+
InChI KeyInChIKey=CNOPDZWOYFOHGN-BQYQJAHWSA-N
Isomeric SMILESCC(O)\C=C\C1=C(C)CCCC1(C)C
Average Molecular Weight194
Monoisotopic Molecular Weight194
Classification
ClassificationNot classified
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 80.36%; H 11.41%; O 8.23%DFC
Melting PointNot Available
Boiling PointBp2 105°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 IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-3900000000-c78b821a93a54f7619b4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0udi-9360000000-87cf8c1bf7a9c2ca6c06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-91a59284aa56ab2608a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004r-4900000000-1574cf9c4f9a5e7a6150View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9600000000-04e0fdfba1ed3d81b677View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-ae81217cba931921a5c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-0900000000-4815e1c3ae8fcc183783View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-4900000000-ecb60c0b5cb608441778View in MoNA
ChemSpider ID4523692
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5373729
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36820
CRC / DFC (Dictionary of Food Compounds) IDKCN48-Y:KHN22-V
EAFUS ID1804
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1015851
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.
herbal
  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.
violet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  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