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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:31:08 UTC
Update Date2022-03-07 02:55:15 UTC
HMDB IDHMDB0037276
Secondary Accession Numbers
  • HMDB37276
Metabolite Identification
Common NameOctahydro-2H-1-benzopyran-2-one
DescriptionOctahydro-2H-1-benzopyran-2-one 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 a sweet, coumarin, and herbal tasting compound. Based on a literature review very few articles have been published on Octahydro-2H-1-benzopyran-2-one.
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
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point144.00 to 146.00 °C. @ 16.00 mm HgThe Good Scents Company Information System
Water Solubility3462 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.520The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.90731661259
DarkChem[M-H]-128.87231661259
DeepCCS[M+H]+139.75430932474
DeepCCS[M-H]-137.19230932474
DeepCCS[M-2H]-173.5630932474
DeepCCS[M+Na]+148.76830932474
AllCCS[M+H]+135.632859911
AllCCS[M+H-H2O]+131.032859911
AllCCS[M+NH4]+139.932859911
AllCCS[M+Na]+141.132859911
AllCCS[M-H]-136.932859911
AllCCS[M+Na-2H]-137.932859911
AllCCS[M+HCOO]-139.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Octahydro-2H-1-benzopyran-2-oneO=C1CCC2CCCCC2O12312.4Standard polar33892256
Octahydro-2H-1-benzopyran-2-oneO=C1CCC2CCCCC2O11343.0Standard non polar33892256
Octahydro-2H-1-benzopyran-2-oneO=C1CCC2CCCCC2O11462.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Octahydro-2H-1-benzopyran-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9800000000-35369e602cbb5657915d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octahydro-2H-1-benzopyran-2-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 - Octahydro-2H-1-benzopyran-2-one 10V, Positive-QTOFsplash10-0a4i-2900000000-927f291948a4d26aa0132016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octahydro-2H-1-benzopyran-2-one 20V, Positive-QTOFsplash10-0bt9-7900000000-9da572435007538d9d7e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octahydro-2H-1-benzopyran-2-one 40V, Positive-QTOFsplash10-0k96-9000000000-38a25af56dbb9f20c5d02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octahydro-2H-1-benzopyran-2-one 10V, Negative-QTOFsplash10-0zfr-0900000000-85bcdb9d21e0d695e8e72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octahydro-2H-1-benzopyran-2-one 20V, Negative-QTOFsplash10-0zfr-2900000000-18939e44710ac990308e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octahydro-2H-1-benzopyran-2-one 40V, Negative-QTOFsplash10-052f-9400000000-53b6e5f19f95ab09659c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octahydro-2H-1-benzopyran-2-one 10V, Positive-QTOFsplash10-0a4i-0900000000-48c60ec715c923b671d72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octahydro-2H-1-benzopyran-2-one 20V, Positive-QTOFsplash10-0a59-9800000000-35780477895d60861a882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octahydro-2H-1-benzopyran-2-one 40V, Positive-QTOFsplash10-003r-9000000000-e49775d00d182e3053722021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octahydro-2H-1-benzopyran-2-one 10V, Negative-QTOFsplash10-0udi-0900000000-2b724c24a95a3652b8012021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octahydro-2H-1-benzopyran-2-one 20V, Negative-QTOFsplash10-0zfr-0900000000-80202dc6fde3f811d8682021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octahydro-2H-1-benzopyran-2-one 40V, Negative-QTOFsplash10-0udi-2900000000-61da46e3c593ceeb88902021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
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
MarkerDB IDNot Available
Good Scents IDrw1003821
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.. .