2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol (CHEM030343)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:50:03 UTC
Update Date2016-11-09 01:19:03 UTC
Accession NumberCHEM030343
Identification
Common Name2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol
ClassSmall Molecule
Description2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol is found in fruits. 2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol is a constituent of quince fruit flavour (Cydonia oblonga).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,4,5,7a-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-olGenerator
2,4,5,7Α-tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-olGenerator
2,2,6,7-tetramethylbicyclo[4.3.0]Nona-1(9),4-dien-8-olHMDB
Chemical FormulaC13H20O
Average Molecular Mass192.297 g/mol
Monoisotopic Mass192.151 g/mol
CAS Registry Number99901-23-2
IUPAC Name1,4,4,7a-tetramethyl-2,4,5,7a-tetrahydro-1H-inden-2-ol
Traditional Name1,4,4,7a-tetramethyl-2,5-dihydro-1H-inden-2-ol
SMILESCC1C(O)C=C2C1(C)C=CCC2(C)C
InChI IdentifierInChI=1S/C13H20O/c1-9-10(14)8-11-12(2,3)6-5-7-13(9,11)4/h5,7-10,14H,6H2,1-4H3
InChI KeyMHUYBIUXLMLCJM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.36 g/LALOGPS
logP4ALOGPS
logP2.48ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)18.44ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.95 m³·mol⁻¹ChemAxon
Polarizability22.83 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00c0-1900000000-ebf0077016c667287f50Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0072-5590000000-331e7be963660e39f017Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-0900000000-9399e32465726725d999Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-2900000000-c0bbb3cdda76b22f3fa5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfs-9700000000-dd2a84b036bb7de7c7eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-97b73cb6168190ef66d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-2d8babdbbb99094b026cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-057l-0900000000-b34cfdc31e025f9d322dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-0900000000-f5ecd597d9bc4f9a01fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-5900000000-6b765b0a64e161fe0957Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00n3-9400000000-dffb52b7be5b1aa1f64fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-14436e4d9ff8d032db54Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-14436e4d9ff8d032db54Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0900000000-04cd65950c9e0af402f8Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0036684
FooDB IDFDB015614
Phenol Explorer IDNot Available
KNApSAcK IDC00021957
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014199
ChEBI IDNot Available
PubChem Compound ID66963592
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.