Record Information
Version1.0
Creation date2010-04-08 22:08:43 UTC
Update date2019-11-26 03:03:30 UTC
Primary IDFDB009624
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namealpha-Ionene
Descriptionalpha-Ionene, also known as a-ionene, belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. alpha-Ionene is possibly neutral. alpha-Ionene has been detected, but not quantified in, carrots and wild carrots. This could make alpha-ionene a potential biomarker for the consumption of these foods.
CAS Number475-03-6
Structure
Thumb
Synonyms
SynonymSource
a-IoneneGenerator
Α-ioneneGenerator
4,4,7-Trimethyl-2,3-dihydro-1H-naphthaleneHMDB
IoneneHMDB
α-ionenebiospider
1,1,6-Trimethyl-1,2,3,4-tetrahydronaphthalenebiospider
1,1,6-Trimethyltetralinbiospider
1,1,6-Trimethyltetralinebiospider
1,2,3,4-Tetrahydro-1,1,6-trimethyl naphthalenebiospider
1,2,3,4-Tetrahydro-1,1,6-trimethylnaphthalenebiospider
ionene (1,1,6-trimethyl-1,2,3,4-tetrahydronaphthalene)biospider
Naphthalene, 1,2,3,4-tetrahydro-1,1,6-trimethyl-biospider
Naphthalene, 1,2,3,4-tetrahydro-1,6,6-trimethyl-biospider
Naphthalene, tetrahydro-1,1,6-trimethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.00098 g/LALOGPS
logP5.24ALOGPS
logP4.53ChemAxon
logS-5.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity57.61 m³·mol⁻¹ChemAxon
Polarizability21.95 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H18
IUPAC name1,1,6-trimethyl-1,2,3,4-tetrahydronaphthalene
InChI IdentifierInChI=1S/C13H18/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h6-7,9H,4-5,8H2,1-3H3
InChI KeyLTMQZVLXCLQPCT-UHFFFAOYSA-N
Isomeric SMILESCC1=CC=C2C(CCCC2(C)C)=C1
Average Molecular Weight174.282
Monoisotopic Molecular Weight174.140850576
Classification
Description belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
KingdomOrganic compounds
Super ClassBenzenoids
ClassTetralins
Sub ClassNot Available
Direct ParentTetralins
Alternative Parents
Substituents
  • Tetralin
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointBoiling Pt : 240 oC
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 KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ac1-0900000000-09ced23a95e7baa44becJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-8659d5c3d68b9d465972JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-2900000000-fba2f7d024677cdf2892JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05o4-8900000000-1a6022f02ceaac333615JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-203ffd0a639365924a1bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-ca5dd1524c2401d5491eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-0900000000-e065308b6475f7e85933JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0a4i-2900000000-486d72ff9acab91acf45JSpectraViewer | MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID68057
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1800
Dr. Duke IDIONENE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).