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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:05:46 UTC
Update Date2022-03-07 02:54:44 UTC
HMDB IDHMDB0036029
Secondary Accession Numbers
  • HMDB36029
Metabolite Identification
Common NameClarycet
DescriptionClarycet belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Clarycet is a clary, floral, and fruity tasting compound. Based on a literature review very few articles have been published on Clarycet.
Structure
Data?1563862810
Synonyms
ValueSource
4-Methyl-2-propyloxan-4-yl acetic acidHMDB
Chemical FormulaC11H20O3
Average Molecular Weight200.2747
Monoisotopic Molecular Weight200.141244506
IUPAC Name4-methyl-2-propyloxan-4-yl acetate
Traditional Name4-methyl-2-propyloxan-4-yl acetate
CAS Registry Number131766-73-9
SMILES
CCCC1CC(C)(CCO1)OC(C)=O
InChI Identifier
InChI=1S/C11H20O3/c1-4-5-10-8-11(3,6-7-13-10)14-9(2)12/h10H,4-8H2,1-3H3
InChI KeyGURYYNWDVKXZAT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxanes
Sub ClassNot Available
Direct ParentOxanes
Alternative Parents
Substituents
  • Oxane
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Solubility196.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.000The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.47 g/LALOGPS
logP2.59ALOGPS
logP1.55ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.07 m³·mol⁻¹ChemAxon
Polarizability22.87 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
DarkChem[M+H]+146.03331661259
DarkChem[M-H]-142.82531661259
DeepCCS[M+H]+150.54430932474
DeepCCS[M-H]-146.63930932474
DeepCCS[M-2H]-183.88130932474
DeepCCS[M+Na]+159.52930932474
AllCCS[M+H]+147.232859911
AllCCS[M+H-H2O]+143.132859911
AllCCS[M+NH4]+150.932859911
AllCCS[M+Na]+152.032859911
AllCCS[M-H]-151.132859911
AllCCS[M+Na-2H]-152.132859911
AllCCS[M+HCOO]-153.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ClarycetCCCC1CC(C)(CCO1)OC(C)=O1758.0Standard polar33892256
ClarycetCCCC1CC(C)(CCO1)OC(C)=O1275.6Standard non polar33892256
ClarycetCCCC1CC(C)(CCO1)OC(C)=O1293.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Clarycet GC-MS (Non-derivatized) - 70eV, Positivesplash10-052p-9500000000-f1521da0a82a7dc486de2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clarycet GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clarycet 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 - Clarycet 10V, Positive-QTOFsplash10-0udi-5980000000-983feab38d778f435dce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clarycet 20V, Positive-QTOFsplash10-066u-9810000000-b687f83a02b04383eef02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clarycet 40V, Positive-QTOFsplash10-0ldl-9000000000-2d81e91ab14fb5afaf462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clarycet 10V, Negative-QTOFsplash10-0002-1900000000-cef9ead28f15f5f763cd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clarycet 20V, Negative-QTOFsplash10-0a4i-4900000000-34fc2b673d940ea4d9392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clarycet 40V, Negative-QTOFsplash10-0a4i-9200000000-6eff359f404df1cfe5b02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clarycet 10V, Negative-QTOFsplash10-0a4i-9600000000-386da6e037cbb057a2d82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clarycet 20V, Negative-QTOFsplash10-0a4i-9200000000-a832fc90221c8c3f78012021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clarycet 40V, Negative-QTOFsplash10-0a4l-9000000000-61776e0ca91c2c89641d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clarycet 10V, Positive-QTOFsplash10-01ot-7900000000-73e268f30d73a940bb232021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clarycet 20V, Positive-QTOFsplash10-0007-9400000000-73c5114a4b8c50ddde572021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clarycet 40V, Positive-QTOFsplash10-014l-9100000000-0d49ccfe2531efd9da3f2021-09-23Wishart 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 IDFDB014847
KNApSAcK IDNot Available
Chemspider ID23349556
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57483300
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1059161
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.. .