Back to Compounds

Showing Compound Dihydro-alpha-ionone (FDB017236)

Record Information
Version1.0
Creation date2010-04-08 22:12:58 UTC
Update date2019-11-26 03:14:30 UTC
Primary IDFDB017236
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDihydro-alpha-ionone
DescriptionDihydro-alpha-ionone belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Dihydro-alpha-ionone.
CAS Number39721-65-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Dihydro-a-iononeGenerator
Dihydro-α-iononeGenerator
(+)-dihydro-alpha-IononeHMDB
(R)-(+)-dihydro-alpha-IononeHMDB
4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-(R)-2-butanoneHMDB
FEMA 3628HMDB
(+)-Dihydro-alpha-iononemanual
(R)-(+)-Dihydro-alpha-iononemanual
2-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (R)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.064 g/LALOGPS
logP4.13ALOGPS
logP3.32ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)19.55ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity61 m³·mol⁻¹ChemAxon
Polarizability23.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H22O
IUPAC name4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one
InChI IdentifierInChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,12H,5,7-9H2,1-4H3/t12-/m0/s1
InChI KeyJHJCHCSUEGPIGE-LBPRGKRZSA-N
Isomeric SMILESCC(=O)CC[C@H]1C(C)=CCCC1(C)C
Average Molecular Weight194.3132
Monoisotopic Molecular Weight194.167065326
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
  • 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

Industrial application:

Biological role:

Physico-Chemical Properties
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 PointBp3 98-99°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]22D +138.4 (c, 0.615 in EtOH)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn22D 1.4763DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDihydro-alpha-ionone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fkc-4900000000-73c43357617beb8f3140Spectrum
Predicted GC-MSDihydro-alpha-ionone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0900000000-cbcd654b17972598477e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05pa-6900000000-c6db9726e03ce77c40032017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldr-9400000000-17890519aa9f076b28262017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-b096e71be111b97f400b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2900000000-abafac894dc51d3bc4aa2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9500000000-30d02f613a9b4ca1cada2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-f4ac9f2710ef63610b812021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-0900000000-9990f039bb913a5add772021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0595-5900000000-bd1cd60677015bba890e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-aa3d82c7878637d2f83a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-6900000000-c90fd181c3558a3659fb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-9400000000-22e60f819261aeb804bf2021-09-22View Spectrum
NMRNot Available
ChemSpider ID19959910
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12858404
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38026
CRC / DFC (Dictionary of Food Compounds) IDJRF23-P:KWO74-S
EAFUS ID909
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1028041
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
warm
  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.
earthy
  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.
orris
  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.
raspberry
  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