Record Information
Version1.0
Creation date2010-04-08 22:11:57 UTC
Update date2019-11-26 03:11:56 UTC
Primary IDFDB015613
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene
Description5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene has been detected, but not quantified in, fruits and quinces (Cydonia oblonga). This could make 5,7alpha-dihydro-1,4,4,7a-tetramethyl-4H-indene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene.
CAS Number99901-21-0
Structure
Thumb
Synonyms
SynonymSource
5,7a-Dihydro-1,4,4,7a-tetramethyl-4H-indeneGenerator
5,7Α-dihydro-1,4,4,7a-tetramethyl-4H-indeneGenerator
2,2,6,7-tetramethylbicyclo[4.3.0]Nona-1(9),4,7-trieneHMDB
2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4,7-trienedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP5.35ALOGPS
logP3.22ChemAxon
logS-3.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.37 m³·mol⁻¹ChemAxon
Polarizability21.52 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H18
IUPAC name3,3a,7,7-tetramethyl-6,7-dihydro-3aH-indene
InChI IdentifierInChI=1S/C13H18/c1-10-6-7-11-12(2,3)8-5-9-13(10,11)4/h5-7,9H,8H2,1-4H3
InChI KeyXOFDOXJFXCEFDE-UHFFFAOYSA-N
Isomeric SMILESCC1=CC=C2C1(C)C=CCC2(C)C
Average Molecular Weight174.282
Monoisotopic Molecular Weight174.140850576
Classification
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassBranched unsaturated hydrocarbons
Direct ParentBranched unsaturated hydrocarbons
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

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 CompositionC 89.59%; H 10.41%DFC
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-053r-1900000000-40fd9d68b8176c61852fSpectrum
Predicted GC-MS5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-4abfb9f37007fcbd7a0cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-3900000000-c25881bface2981e4b7fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-100r-9400000000-8f537bd24eaf5a0813c1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-56fe880b759947d6fdfcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-2d1db7a658b60e2c26b0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ac3-2900000000-a56eee18f6344558086eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-ac8c09535ca462176277Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-ac8c09535ca462176277Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0900000000-3df3ee80cac7cf72baf3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-f8e8dbfa16fdccfee793Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-9300000000-0382b703ea178081272eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054o-9300000000-93fdd27b1d13a2c799fbSpectrum
NMRNot Available
ChemSpider ID460835
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID528761
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36683
CRC / DFC (Dictionary of Food Compounds) IDKDV37-P:KDV37-P
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00021911
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— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.