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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:34 UTC
Update Date2023-02-21 17:20:01 UTC
HMDB IDHMDB0031197
Secondary Accession Numbers
  • HMDB31197
Metabolite Identification
Common Name2,4,4-Trimethylcyclopentanone
Description2,4,4-Trimethylcyclopentanone, also known as arylsulfonamide 11C, belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. Based on a literature review very few articles have been published on 2,4,4-Trimethylcyclopentanone.
Structure
Data?1677000001
Synonyms
ValueSource
Arylsulfonamide 11CHMDB
Chemical FormulaC8H14O
Average Molecular Weight126.1962
Monoisotopic Molecular Weight126.10446507
IUPAC Name2,4,4-trimethylcyclopentan-1-one
Traditional Name2,4,4-trimethylcyclopentan-1-one
CAS Registry Number4694-12-6
SMILES
CC1CC(C)(C)CC1=O
InChI Identifier
InChI=1S/C8H14O/c1-6-4-8(2,3)5-7(6)9/h6H,4-5H2,1-3H3
InChI KeyOXTQEWUBDTVSFB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility2166 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.55 g/LALOGPS
logP2.01ALOGPS
logP2.17ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.24 m³·mol⁻¹ChemAxon
Polarizability14.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+127.75431661259
DarkChem[M-H]-123.86731661259
DeepCCS[M+H]+128.96930932474
DeepCCS[M-H]-125.83130932474
DeepCCS[M-2H]-162.37330932474
DeepCCS[M+Na]+137.53130932474
AllCCS[M+H]+124.632859911
AllCCS[M+H-H2O]+120.032859911
AllCCS[M+NH4]+128.932859911
AllCCS[M+Na]+130.232859911
AllCCS[M-H]-128.432859911
AllCCS[M+Na-2H]-130.732859911
AllCCS[M+HCOO]-133.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4,4-TrimethylcyclopentanoneCC1CC(C)(C)CC1=O1278.9Standard polar33892256
2,4,4-TrimethylcyclopentanoneCC1CC(C)(C)CC1=O925.2Standard non polar33892256
2,4,4-TrimethylcyclopentanoneCC1CC(C)(C)CC1=O914.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4,4-Trimethylcyclopentanone,1TMS,isomer #1CC1=C(O[Si](C)(C)C)CC(C)(C)C11133.6Semi standard non polar33892256
2,4,4-Trimethylcyclopentanone,1TMS,isomer #1CC1=C(O[Si](C)(C)C)CC(C)(C)C11136.4Standard non polar33892256
2,4,4-Trimethylcyclopentanone,1TMS,isomer #2CC1CC(C)(C)C=C1O[Si](C)(C)C1063.9Semi standard non polar33892256
2,4,4-Trimethylcyclopentanone,1TMS,isomer #2CC1CC(C)(C)C=C1O[Si](C)(C)C1112.4Standard non polar33892256
2,4,4-Trimethylcyclopentanone,1TBDMS,isomer #1CC1=C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C11363.1Semi standard non polar33892256
2,4,4-Trimethylcyclopentanone,1TBDMS,isomer #1CC1=C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C11318.2Standard non polar33892256
2,4,4-Trimethylcyclopentanone,1TBDMS,isomer #2CC1CC(C)(C)C=C1O[Si](C)(C)C(C)(C)C1289.6Semi standard non polar33892256
2,4,4-Trimethylcyclopentanone,1TBDMS,isomer #2CC1CC(C)(C)C=C1O[Si](C)(C)C(C)(C)C1258.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,4-Trimethylcyclopentanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-05ec-9100000000-8e85b597a260f9fba3292017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,4-Trimethylcyclopentanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,4-Trimethylcyclopentanone 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 - 2,4,4-Trimethylcyclopentanone 10V, Positive-QTOFsplash10-004i-0900000000-024aa58af3f30abebb752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,4-Trimethylcyclopentanone 20V, Positive-QTOFsplash10-004i-7900000000-b5af182e567dd4d5d03e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,4-Trimethylcyclopentanone 40V, Positive-QTOFsplash10-1003-9000000000-b2d3fa1140c3921b963d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,4-Trimethylcyclopentanone 10V, Negative-QTOFsplash10-004i-0900000000-a0043306e029cebccc142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,4-Trimethylcyclopentanone 20V, Negative-QTOFsplash10-004i-0900000000-f09cd97b4c67063e268f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,4-Trimethylcyclopentanone 40V, Negative-QTOFsplash10-052g-9100000000-f54d337184b9b8e1978a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,4-Trimethylcyclopentanone 10V, Negative-QTOFsplash10-004i-0900000000-b08da4d2091aa16d3bd82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,4-Trimethylcyclopentanone 20V, Negative-QTOFsplash10-004i-2900000000-7367cd33493a29ca4c092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,4-Trimethylcyclopentanone 40V, Negative-QTOFsplash10-0006-9300000000-f339a08ce28f829ae5422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,4-Trimethylcyclopentanone 10V, Positive-QTOFsplash10-0a4i-9500000000-6a8cdea0ab82bb09b3f32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,4-Trimethylcyclopentanone 20V, Positive-QTOFsplash10-052f-9000000000-781cfb1f086579e69fc22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,4-Trimethylcyclopentanone 40V, Positive-QTOFsplash10-052f-9000000000-a6195f2298fddd008a9b2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003218
KNApSAcK IDC00057730
Chemspider ID96588
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound107324
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1162451
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .