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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:58 UTC
Update Date2023-02-21 17:21:23 UTC
HMDB IDHMDB0031854
Secondary Accession Numbers
  • HMDB31854
Metabolite Identification
Common Name3-Methyl-5-propyl-2-cyclohexen-1-one
Description3-Methyl-5-propyl-2-cyclohexen-1-one, also known as celery ketone or fema 3577, belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Based on a literature review very few articles have been published on 3-Methyl-5-propyl-2-cyclohexen-1-one.
Structure
Data?1677000083
Synonyms
ValueSource
3-Methyl-5-propylcyclohex-2-enoneHMDB
Celery ketoneHMDB
FEMA 3577HMDB
(S)-Celery ketoneMeSH
3-Methyl-5-propylcyclohex-2-en-1-oneMeSH
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name3-methyl-5-propylcyclohex-2-en-1-one
Traditional Name3-methyl-5-propylcyclohex-2-en-1-one
CAS Registry Number3720-16-9
SMILES
CCCC1CC(C)=CC(=O)C1
InChI Identifier
InChI=1S/C10H16O/c1-3-4-9-5-8(2)6-10(11)7-9/h6,9H,3-5,7H2,1-2H3
InChI KeyURQMEZRQHLCJKR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclohexenones
Alternative Parents
Substituents
  • Cyclohexenone
  • 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 PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.72 g/LALOGPS
logP2.6ALOGPS
logP2.91ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)19.5ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.37 m³·mol⁻¹ChemAxon
Polarizability18.57 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]+133.81531661259
DarkChem[M-H]-132.21431661259
DeepCCS[M+H]+139.65630932474
DeepCCS[M-H]-135.94830932474
DeepCCS[M-2H]-173.54230932474
DeepCCS[M+Na]+148.86830932474
AllCCS[M+H]+133.532859911
AllCCS[M+H-H2O]+129.032859911
AllCCS[M+NH4]+137.632859911
AllCCS[M+Na]+138.832859911
AllCCS[M-H]-138.232859911
AllCCS[M+Na-2H]-139.732859911
AllCCS[M+HCOO]-141.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methyl-5-propyl-2-cyclohexen-1-oneCCCC1CC(C)=CC(=O)C11849.0Standard polar33892256
3-Methyl-5-propyl-2-cyclohexen-1-oneCCCC1CC(C)=CC(=O)C11273.3Standard non polar33892256
3-Methyl-5-propyl-2-cyclohexen-1-oneCCCC1CC(C)=CC(=O)C11270.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Methyl-5-propyl-2-cyclohexen-1-one,1TMS,isomer #1CCCC1C=C(O[Si](C)(C)C)C=C(C)C11400.8Semi standard non polar33892256
3-Methyl-5-propyl-2-cyclohexen-1-one,1TMS,isomer #1CCCC1C=C(O[Si](C)(C)C)C=C(C)C11375.5Standard non polar33892256
3-Methyl-5-propyl-2-cyclohexen-1-one,1TBDMS,isomer #1CCCC1C=C(O[Si](C)(C)C(C)(C)C)C=C(C)C11620.3Semi standard non polar33892256
3-Methyl-5-propyl-2-cyclohexen-1-one,1TBDMS,isomer #1CCCC1C=C(O[Si](C)(C)C(C)(C)C)C=C(C)C11595.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-5-propyl-2-cyclohexen-1-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-055f-9300000000-d6432f4d6c19b1beeb542017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-5-propyl-2-cyclohexen-1-one 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 - 3-Methyl-5-propyl-2-cyclohexen-1-one 10V, Positive-QTOFsplash10-0udi-0900000000-da43c939e0c11feb26ea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-cyclohexen-1-one 20V, Positive-QTOFsplash10-0zfr-8900000000-5d1a10ba524e1554c6792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-cyclohexen-1-one 40V, Positive-QTOFsplash10-0gbc-9100000000-f67488945534309e35b92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-cyclohexen-1-one 10V, Negative-QTOFsplash10-0udi-0900000000-51a5b6f08faf69e132be2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-cyclohexen-1-one 20V, Negative-QTOFsplash10-0udi-0900000000-b4ba3d32f072569e48812016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-cyclohexen-1-one 40V, Negative-QTOFsplash10-0pcc-6900000000-8136785990b1f7b1ff872016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-cyclohexen-1-one 10V, Positive-QTOFsplash10-0udi-2900000000-952ce188d1a895492ceb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-cyclohexen-1-one 20V, Positive-QTOFsplash10-066u-9500000000-63b7fc1a1fa18cb2b5822021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-cyclohexen-1-one 40V, Positive-QTOFsplash10-00kf-9100000000-3a53b41b22952a57b1062021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-cyclohexen-1-one 10V, Negative-QTOFsplash10-0udi-0900000000-c373c9eea3cebf186f532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-cyclohexen-1-one 20V, Negative-QTOFsplash10-0udi-0900000000-ac9fa430b77cee767c1b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-cyclohexen-1-one 40V, Negative-QTOFsplash10-00di-0900000000-eb7b4d0dca5ecbaeaef32021-09-22Wishart 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 IDFDB008538
KNApSAcK IDNot Available
Chemspider ID3010274
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3782139
PDB IDNot Available
ChEBI IDNot Available
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .