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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:16:43 UTC
Update Date2023-02-21 17:25:16 UTC
HMDB IDHMDB0036222
Secondary Accession Numbers
  • HMDB36222
Metabolite Identification
Common NameCyclohexyl propionate
DescriptionCyclohexyl propionate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Cyclohexyl propionate is a sweet, banana, and fruity tasting compound. Based on a literature review a small amount of articles have been published on Cyclohexyl propionate.
Structure
Data?1677000316
Synonyms
ValueSource
Cyclohexyl propionic acidGenerator
Cyclohexyl N-propionateHMDB
Cyclohexyl propanoateHMDB
FEMA 2354HMDB
Propanoic acid, cyclohexyl esterHMDB
Propionic acid cyclohexyl esterHMDB
Propionic acid, cyclohexyl esterHMDB
Cyclohexyl propanoic acidGenerator
Chemical FormulaC9H16O2
Average Molecular Weight156.2221
Monoisotopic Molecular Weight156.115029756
IUPAC Namecyclohexyl propanoate
Traditional Namecyclohexane propionic acid
CAS Registry Number6222-35-1
SMILES
CCC(=O)OC1CCCCC1
InChI Identifier
InChI=1S/C9H16O2/c1-2-9(10)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3
InChI KeyMAMMVUWCKMOLSG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
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 Solubility0.7 g/LALOGPS
logP2.54ALOGPS
logP2.42ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43.05 m³·mol⁻¹ChemAxon
Polarizability18.06 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]+137.15931661259
DarkChem[M-H]-134.58731661259
DeepCCS[M+H]+139.4130932474
DeepCCS[M-H]-136.74530932474
DeepCCS[M-2H]-172.80830932474
DeepCCS[M+Na]+148.19830932474
AllCCS[M+H]+137.332859911
AllCCS[M+H-H2O]+133.132859911
AllCCS[M+NH4]+141.232859911
AllCCS[M+Na]+142.432859911
AllCCS[M-H]-137.032859911
AllCCS[M+Na-2H]-138.632859911
AllCCS[M+HCOO]-140.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cyclohexyl propionateCCC(=O)OC1CCCCC11474.6Standard polar33892256
Cyclohexyl propionateCCC(=O)OC1CCCCC11152.1Standard non polar33892256
Cyclohexyl propionateCCC(=O)OC1CCCCC11143.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Cyclohexyl propionate EI-B (Non-derivatized)splash10-0a7i-9000000000-a0cb1d00fd02b60523532017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclohexyl propionate EI-B (Non-derivatized)splash10-053r-9000000000-2c1911191ca885be51042017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclohexyl propionate CI-B (Non-derivatized)splash10-001i-9000000000-a8d8d731353c3bd3ab4d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclohexyl propionate EI-B (Non-derivatized)splash10-0a7i-9000000000-20b7fe2b6db729446a952017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclohexyl propionate EI-B (Non-derivatized)splash10-0a7i-9000000000-a0cb1d00fd02b60523532018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclohexyl propionate EI-B (Non-derivatized)splash10-053r-9000000000-2c1911191ca885be51042018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclohexyl propionate CI-B (Non-derivatized)splash10-001i-9000000000-a8d8d731353c3bd3ab4d2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclohexyl propionate EI-B (Non-derivatized)splash10-0a7i-9000000000-20b7fe2b6db729446a952018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclohexyl propionate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0560-9100000000-6ee03456a1321f7790dd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclohexyl propionate 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 - Cyclohexyl propionate 10V, Positive-QTOFsplash10-0a4i-6900000000-d347e0c09b3a79876ba82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl propionate 20V, Positive-QTOFsplash10-0pc0-9300000000-1797571b25af030693142016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl propionate 40V, Positive-QTOFsplash10-0a4l-9000000000-7acfdd4ed8e4cf524c942016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl propionate 10V, Negative-QTOFsplash10-0a4i-6900000000-5a372eb20c9c47998ae62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl propionate 20V, Negative-QTOFsplash10-052b-9200000000-8b5e8842cb4eba42b25d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl propionate 40V, Negative-QTOFsplash10-052b-9000000000-5fb842dde4da2e5c59842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl propionate 10V, Negative-QTOFsplash10-006t-9000000000-283d4c240d4d4ca8bb142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl propionate 20V, Negative-QTOFsplash10-0002-9000000000-ee6726aab1d3e1e18fa82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl propionate 40V, Negative-QTOFsplash10-0002-9000000000-965b6fe8f6cb9ced7d452021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl propionate 10V, Positive-QTOFsplash10-001i-9100000000-17d9650897694d038e8d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl propionate 20V, Positive-QTOFsplash10-057i-9000000000-a53e86c233a63e17327a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl propionate 40V, Positive-QTOFsplash10-001i-9000000000-c779be29ff00601459e32021-09-22Wishart 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 IDFDB015080
KNApSAcK IDNot Available
Chemspider ID55305
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61375
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.. .