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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:31:08 UTC
Update Date2019-07-23 06:23:24 UTC
HMDB IDHMDB0037276
Secondary Accession Numbers
  • HMDB37276
Metabolite Identification
Common NameOctahydro-2H-1-benzopyran-2-one
DescriptionOctahydro-2H-1-benzopyran-2-one, also known as cyclohexyl lactone or octahydro-coumarin, belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Octahydro-2H-1-benzopyran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). Octahydro-2H-1-benzopyran-2-one is a sweet, coumarin, and herbal tasting compound. Outside of the human body,.
Structure
Data?1563863004
Synonyms
ValueSource
2-Hydroxycyclohexanepropanoic acid lactoneHMDB
BicyclononalactoneHMDB
Cyclohexyl lactoneHMDB
CyclohexyllactoneHMDB
Octahydro-1-benzopyran-2-oneHMDB
Octahydro-coumarinHMDB
Octahydrochromen-2-oneHMDB
OctahydrocoumarinHMDB
Octahydrocoumarin, 8ciHMDB
Chemical FormulaC9H14O2
Average Molecular Weight154.2063
Monoisotopic Molecular Weight154.099379692
IUPAC Nameoctahydro-2H-1-benzopyran-2-one
Traditional Nameoctahydro-1-benzopyran-2-one
CAS Registry Number4430-31-3
SMILES
O=C1CCC2CCCCC2O1
InChI Identifier
InChI=1S/C9H14O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h7-8H,1-6H2
InChI KeyMSFLYJIWLHSQLG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub ClassNot Available
Direct ParentBenzopyrans
Alternative Parents
Substituents
  • Benzopyran
  • Delta_valerolactone
  • Delta valerolactone
  • Oxane
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.89 g/LALOGPS
logP1.99ALOGPS
logP1.88ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.12 m³·mol⁻¹ChemAxon
Polarizability17.08 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9800000000-35369e602cbb5657915dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2900000000-927f291948a4d26aa013Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bt9-7900000000-9da572435007538d9d7eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k96-9000000000-38a25af56dbb9f20c5d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfr-0900000000-85bcdb9d21e0d695e8e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-2900000000-18939e44710ac990308eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9400000000-53b6e5f19f95ab09659cSpectrum
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 IDFDB016294
KNApSAcK IDNot Available
Chemspider ID19294
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20487
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .