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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:05:14 UTC
Update Date2023-02-21 17:27:00 UTC
HMDB IDHMDB0039583
Secondary Accession Numbers
  • HMDB39583
Metabolite Identification
Common Name2-Ethyl-5-imino-1-cyclopenten-1-ol
Description2-Ethyl-5-imino-1-cyclopenten-1-ol belongs to the class of organic compounds known as ketimines. These are organic compounds bearing the ketimine functional group, with the general structure R2C=NR' ( R is not a hydrogen ). Based on a literature review very few articles have been published on 2-Ethyl-5-imino-1-cyclopenten-1-ol.
Structure
Data?1677000420
Synonyms
ValueSource
3-Ethyl-2-hydroxy-2-cyclopentenimineHMDB
Chemical FormulaC7H11NO
Average Molecular Weight125.1683
Monoisotopic Molecular Weight125.084063979
IUPAC Name2-ethyl-5-iminocyclopent-1-en-1-ol
Traditional Name2-ethyl-5-iminocyclopent-1-en-1-ol
CAS Registry Number90554-84-0
SMILES
CCC1=C(O)C(=N)CC1
InChI Identifier
InChI=1S/C7H11NO/c1-2-5-3-4-6(8)7(5)9/h8-9H,2-4H2,1H3
InChI KeyQWYZDNYETGLKEE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketimines. These are organic compounds bearing the ketimine functional group, with the general structure R2C=NR' ( R is not a hydrogen ).
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassImines
Direct ParentKetimines
Alternative Parents
Substituents
  • Ketimine
  • Enol
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility2277 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.32 g/LALOGPS
logP1.03ALOGPS
logP0.82ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)7.38ChemAxon
pKa (Strongest Basic)9.57ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area44.08 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.06 m³·mol⁻¹ChemAxon
Polarizability13.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+132.96630932474
DeepCCS[M-H]-129.38730932474
DeepCCS[M-2H]-166.64230932474
DeepCCS[M+Na]+141.92130932474
AllCCS[M+H]+127.932859911
AllCCS[M+H-H2O]+123.332859911
AllCCS[M+NH4]+132.332859911
AllCCS[M+Na]+133.532859911
AllCCS[M-H]-127.332859911
AllCCS[M+Na-2H]-129.432859911
AllCCS[M+HCOO]-131.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Ethyl-5-imino-1-cyclopenten-1-olCCC1=C(O)C(=N)CC11953.0Standard polar33892256
2-Ethyl-5-imino-1-cyclopenten-1-olCCC1=C(O)C(=N)CC11141.4Standard non polar33892256
2-Ethyl-5-imino-1-cyclopenten-1-olCCC1=C(O)C(=N)CC11228.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Ethyl-5-imino-1-cyclopenten-1-ol,1TMS,isomer #1CCC1=C(O[Si](C)(C)C)C(=N)CC11357.9Semi standard non polar33892256
2-Ethyl-5-imino-1-cyclopenten-1-ol,1TMS,isomer #2CCC1=C(O)C(=N[Si](C)(C)C)CC11342.2Semi standard non polar33892256
2-Ethyl-5-imino-1-cyclopenten-1-ol,2TMS,isomer #1CCC1=C(O[Si](C)(C)C)C(=N[Si](C)(C)C)CC11457.2Semi standard non polar33892256
2-Ethyl-5-imino-1-cyclopenten-1-ol,2TMS,isomer #1CCC1=C(O[Si](C)(C)C)C(=N[Si](C)(C)C)CC11445.9Standard non polar33892256
2-Ethyl-5-imino-1-cyclopenten-1-ol,1TBDMS,isomer #1CCC1=C(O[Si](C)(C)C(C)(C)C)C(=N)CC11581.8Semi standard non polar33892256
2-Ethyl-5-imino-1-cyclopenten-1-ol,1TBDMS,isomer #2CCC1=C(O)C(=N[Si](C)(C)C(C)(C)C)CC11568.4Semi standard non polar33892256
2-Ethyl-5-imino-1-cyclopenten-1-ol,2TBDMS,isomer #1CCC1=C(O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)CC11888.6Semi standard non polar33892256
2-Ethyl-5-imino-1-cyclopenten-1-ol,2TBDMS,isomer #1CCC1=C(O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)CC11837.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyl-5-imino-1-cyclopenten-1-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-056v-9200000000-317049ba8698a1cd074b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyl-5-imino-1-cyclopenten-1-ol GC-MS (1 TMS) - 70eV, Positivesplash10-00e9-9800000000-42516e9a950bad36aafb2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyl-5-imino-1-cyclopenten-1-ol 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-Ethyl-5-imino-1-cyclopenten-1-ol 10V, Positive-QTOFsplash10-056r-0900000000-475cd69a618ae47c379b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-5-imino-1-cyclopenten-1-ol 20V, Positive-QTOFsplash10-0pdi-9700000000-813b1b24ede9ba87b44c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-5-imino-1-cyclopenten-1-ol 40V, Positive-QTOFsplash10-0udi-9000000000-5067b47851bb2a587e352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-5-imino-1-cyclopenten-1-ol 10V, Negative-QTOFsplash10-00di-0900000000-4b1fa99eacbe1dcfc2962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-5-imino-1-cyclopenten-1-ol 20V, Negative-QTOFsplash10-00di-4900000000-44c44149aba6b017560a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-5-imino-1-cyclopenten-1-ol 40V, Negative-QTOFsplash10-052f-9100000000-1c1afb2192032dda8ded2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-5-imino-1-cyclopenten-1-ol 10V, Positive-QTOFsplash10-004i-0900000000-2a261d36bd773d8966172021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-5-imino-1-cyclopenten-1-ol 20V, Positive-QTOFsplash10-001i-9300000000-4b5c86845a11227e53162021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-5-imino-1-cyclopenten-1-ol 40V, Positive-QTOFsplash10-052o-9000000000-f64346f4426193ac818a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-5-imino-1-cyclopenten-1-ol 10V, Negative-QTOFsplash10-00di-0900000000-855cdd7f72785452a0502021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-5-imino-1-cyclopenten-1-ol 20V, Negative-QTOFsplash10-05fu-9800000000-4726e956dc84770a49a82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-5-imino-1-cyclopenten-1-ol 40V, Negative-QTOFsplash10-00kf-9100000000-f4d598b8fd3955080f452021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB019208
KNApSAcK IDNot Available
Chemspider ID30777355
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129720151
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1878581
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.. .