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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-11-28 09:41:36 UTC
Update Date2023-02-21 17:29:12 UTC
HMDB IDHMDB0059683
Secondary Accession Numbers
  • HMDB59683
Metabolite Identification
Common Name1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl
Description1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group. 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000552
SynonymsNot Available
Chemical FormulaC13H16O
Average Molecular Weight188.2655
Monoisotopic Molecular Weight188.120115134
IUPAC Name3,3,5,6-tetramethyl-2,3-dihydro-1H-inden-1-one
Traditional Name3,3,5,6-tetramethyl-2H-inden-1-one
CAS Registry NumberNot Available
SMILES
CC1=CC2=C(C=C1C)C(C)(C)CC2=O
InChI Identifier
InChI=1S/C13H16O/c1-8-5-10-11(6-9(8)2)13(3,4)7-12(10)14/h5-6H,7H2,1-4H3
InChI KeyBXABKFVJTUQBMS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassIndanes
Sub ClassIndanones
Direct ParentIndanones
Alternative Parents
Substituents
  • Indanone
  • Aryl alkyl ketone
  • Aryl ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.024 g/LALOGPS
logP3.44ALOGPS
logP3.45ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)17.52ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity58.83 m³·mol⁻¹ChemAxon
Polarizability22.26 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.04731661259
DarkChem[M-H]-143.08231661259
DeepCCS[M+H]+146.00930932474
DeepCCS[M-H]-143.65130932474
DeepCCS[M-2H]-178.67130932474
DeepCCS[M+Na]+153.46830932474
AllCCS[M+H]+138.032859911
AllCCS[M+H-H2O]+133.832859911
AllCCS[M+NH4]+142.032859911
AllCCS[M+Na]+143.132859911
AllCCS[M-H]-145.732859911
AllCCS[M+Na-2H]-146.032859911
AllCCS[M+HCOO]-146.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethylCC1=CC2=C(C=C1C)C(C)(C)CC2=O2200.8Standard polar33892256
1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethylCC1=CC2=C(C=C1C)C(C)(C)CC2=O1507.8Standard non polar33892256
1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethylCC1=CC2=C(C=C1C)C(C)(C)CC2=O1537.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ds-0900000000-cef540396cb302f114582017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl 10V, Positive-QTOFsplash10-000i-0900000000-e76fbb3ed9517842679d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl 20V, Positive-QTOFsplash10-01p9-0900000000-2fb33454e617ad8a85652017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl 40V, Positive-QTOFsplash10-0piv-2900000000-902cb72a09731498e7122017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl 10V, Negative-QTOFsplash10-000i-0900000000-9595cf9432936792245f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl 20V, Negative-QTOFsplash10-000i-0900000000-19c50b0a3549d4a29d5f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl 40V, Negative-QTOFsplash10-0006-3900000000-61a9c3e9b7fbe392ff622017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl 10V, Positive-QTOFsplash10-000i-0900000000-a002b0ccda76394874502021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl 20V, Positive-QTOFsplash10-0a4l-2900000000-a143008d7cfd393952202021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl 40V, Positive-QTOFsplash10-0ufu-4900000000-d25c7af62542df8ac7702021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl 10V, Negative-QTOFsplash10-000i-0900000000-4850160574ab8297ee1f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl 20V, Negative-QTOFsplash10-000i-0900000000-0c7d927d018ce1d8814a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl 40V, Negative-QTOFsplash10-067i-0900000000-4521f831e90c992b92122021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound599689
PDB IDNot Available
ChEBI ID89467
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available