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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:04 UTC
Update Date2023-02-21 17:21:15 UTC
HMDB IDHMDB0031728
Secondary Accession Numbers
  • HMDB31728
Metabolite Identification
Common Name2-Hexylidenecyclopentanone
Description2-Hexylidenecyclopentanone, also known as fema 2573, 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-Hexylidenecyclopentanone.
Structure
Data?1677000075
Synonyms
ValueSource
2-Pentylidene-cyclopentanoneHMDB
2-Pentylidenecyclopentan-1-oneHMDB
FEMA 2573HMDB
Pentylidene-2-cyclopentanoneHMDB
Chemical FormulaC11H18O
Average Molecular Weight166.26
Monoisotopic Molecular Weight166.135765198
IUPAC Name(2Z)-2-hexylidenecyclopentan-1-one
Traditional Name(2Z)-2-hexylidenecyclopentan-1-one
CAS Registry Number17373-89-6
SMILES
CCCCC\C=C1\CCCC1=O
InChI Identifier
InChI=1S/C11H18O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h7H,2-6,8-9H2,1H3/b10-7-
InChI KeyWZPGQHVPSKTELT-YFHOEESVSA-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 effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point257.00 to 258.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility43.35 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.996 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.24 g/LALOGPS
logP3.56ALOGPS
logP3.66ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.1 m³·mol⁻¹ChemAxon
Polarizability20.58 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+142.41430932474
DeepCCS[M-H]-138.72330932474
DeepCCS[M-2H]-176.34130932474
DeepCCS[M+Na]+151.6430932474
AllCCS[M+H]+140.132859911
AllCCS[M+H-H2O]+135.932859911
AllCCS[M+NH4]+144.032859911
AllCCS[M+Na]+145.132859911
AllCCS[M-H]-144.832859911
AllCCS[M+Na-2H]-146.132859911
AllCCS[M+HCOO]-147.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-HexylidenecyclopentanoneCCCCC\C=C1\CCCC1=O1845.9Standard polar33892256
2-HexylidenecyclopentanoneCCCCC\C=C1\CCCC1=O1425.6Standard non polar33892256
2-HexylidenecyclopentanoneCCCCC\C=C1\CCCC1=O1435.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hexylidenecyclopentanone,1TMS,isomer #1CCCCC/C=C1/CCC=C1O[Si](C)(C)C1587.4Semi standard non polar33892256
2-Hexylidenecyclopentanone,1TMS,isomer #1CCCCC/C=C1/CCC=C1O[Si](C)(C)C1517.5Standard non polar33892256
2-Hexylidenecyclopentanone,1TBDMS,isomer #1CCCCC/C=C1/CCC=C1O[Si](C)(C)C(C)(C)C1822.9Semi standard non polar33892256
2-Hexylidenecyclopentanone,1TBDMS,isomer #1CCCCC/C=C1/CCC=C1O[Si](C)(C)C(C)(C)C1668.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexylidenecyclopentanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9800000000-c097017655e7c642222d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexylidenecyclopentanone 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-Hexylidenecyclopentanone 10V, Positive-QTOFsplash10-014i-3900000000-2dd03c2ce38e087771b02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylidenecyclopentanone 20V, Positive-QTOFsplash10-00ls-9500000000-b38cfb72ec1d624910a92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylidenecyclopentanone 40V, Positive-QTOFsplash10-052f-9100000000-21fb28e954e53952c1c02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylidenecyclopentanone 10V, Negative-QTOFsplash10-014i-0900000000-8edd62aa145d53052a842017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylidenecyclopentanone 20V, Negative-QTOFsplash10-014i-0900000000-fbb3d773194fffdf0b742017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylidenecyclopentanone 40V, Negative-QTOFsplash10-0016-9600000000-4e50ff72b64c93d2e3292017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylidenecyclopentanone 10V, Positive-QTOFsplash10-00l7-9400000000-bf72af85d7ff75176e5b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylidenecyclopentanone 20V, Positive-QTOFsplash10-0005-9100000000-d70e428b37c615b756cc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylidenecyclopentanone 40V, Positive-QTOFsplash10-05ox-9000000000-32c5f5a29314b3abc4452021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylidenecyclopentanone 10V, Negative-QTOFsplash10-014i-0900000000-05af9fd30de6fd63473b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylidenecyclopentanone 20V, Negative-QTOFsplash10-014i-2900000000-21624f85879a678796752021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylidenecyclopentanone 40V, Negative-QTOFsplash10-0006-9300000000-8d93689e7047c6bf12d52021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB008391
KNApSAcK IDNot Available
Chemspider ID21258145
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6153869
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1007801
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.. .