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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:32 UTC
Update Date2023-02-21 17:19:51 UTC
HMDB IDHMDB0031030
Secondary Accession Numbers
  • HMDB31030
Metabolite Identification
Common Name6-Heptyl-5,6-dihydro-2H-pyran-2-one
Description6-Heptyl-5,6-dihydro-2H-pyran-2-one belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. 6-Heptyl-5,6-dihydro-2H-pyran-2-one is a coconut, creamy, and fatty tasting compound. Based on a literature review very few articles have been published on 6-Heptyl-5,6-dihydro-2H-pyran-2-one.
Structure
Data?1676999991
Synonyms
ValueSource
2-Dodecen-5-olideHMDB
5-Hydroxy-2-dodecenoic acid lactoneHMDB
FEMA 3802HMDB
5-Hydroxy-2-dodecenoate lactoneGenerator
Chemical FormulaC12H20O2
Average Molecular Weight196.286
Monoisotopic Molecular Weight196.146329884
IUPAC Name6-heptyl-5,6-dihydro-2H-pyran-2-one
Traditional Name6-heptyl-5,6-dihydropyran-2-one
CAS Registry Number16400-72-9
SMILES
CCCCCCCC1CC=CC(=O)O1
InChI Identifier
InChI=1S/C12H20O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h7,10-11H,2-6,8-9H2,1H3
InChI KeyXPTXKXKPWKNYKB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrans
Sub ClassPyranones and derivatives
Direct ParentDihydropyranones
Alternative Parents
Substituents
  • Dihydropyranone
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • 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 effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point315.00 to 317.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility64.91 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.438 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0093 g/LALOGPS
logP4.36ALOGPS
logP3.99ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)17.28ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity57.95 m³·mol⁻¹ChemAxon
Polarizability23.81 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]+148.39831661259
DarkChem[M-H]-146.6731661259
DeepCCS[M+H]+151.47830932474
DeepCCS[M-H]-147.60130932474
DeepCCS[M-2H]-185.44630932474
DeepCCS[M+Na]+160.79230932474
AllCCS[M+H]+148.732859911
AllCCS[M+H-H2O]+144.632859911
AllCCS[M+NH4]+152.532859911
AllCCS[M+Na]+153.632859911
AllCCS[M-H]-153.232859911
AllCCS[M+Na-2H]-154.132859911
AllCCS[M+HCOO]-155.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Heptyl-5,6-dihydro-2H-pyran-2-oneCCCCCCCC1CC=CC(=O)O12470.5Standard polar33892256
6-Heptyl-5,6-dihydro-2H-pyran-2-oneCCCCCCCC1CC=CC(=O)O11633.4Standard non polar33892256
6-Heptyl-5,6-dihydro-2H-pyran-2-oneCCCCCCCC1CC=CC(=O)O11709.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Heptyl-5,6-dihydro-2H-pyran-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ll-9100000000-2350d1aef53b0d32c9702017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Heptyl-5,6-dihydro-2H-pyran-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 - 6-Heptyl-5,6-dihydro-2H-pyran-2-one 10V, Positive-QTOFsplash10-000b-0900000000-7aaa6ffb71d1745c20ba2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Heptyl-5,6-dihydro-2H-pyran-2-one 20V, Positive-QTOFsplash10-03dr-4900000000-b9755295ccac396804ed2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Heptyl-5,6-dihydro-2H-pyran-2-one 40V, Positive-QTOFsplash10-052f-9100000000-a90dcc8f7ee1d3566d672015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Heptyl-5,6-dihydro-2H-pyran-2-one 10V, Negative-QTOFsplash10-0f6t-0900000000-9964a7075ef7132ccca72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Heptyl-5,6-dihydro-2H-pyran-2-one 20V, Negative-QTOFsplash10-0f6t-3900000000-88594aff3f48b4890d2a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Heptyl-5,6-dihydro-2H-pyran-2-one 40V, Negative-QTOFsplash10-0006-9400000000-a88a2443a8c6bae535a02015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Heptyl-5,6-dihydro-2H-pyran-2-one 10V, Negative-QTOFsplash10-0002-0900000000-ef43b29361591e9067152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Heptyl-5,6-dihydro-2H-pyran-2-one 20V, Negative-QTOFsplash10-0002-1900000000-17e1a1054cc5138138102021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Heptyl-5,6-dihydro-2H-pyran-2-one 40V, Negative-QTOFsplash10-05xr-9800000000-dd72a5c7c4664177469d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Heptyl-5,6-dihydro-2H-pyran-2-one 10V, Positive-QTOFsplash10-0a4j-9300000000-e684709f46cd6d3b2f262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Heptyl-5,6-dihydro-2H-pyran-2-one 20V, Positive-QTOFsplash10-0a4l-9300000000-e01c831921a46e0afa4d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Heptyl-5,6-dihydro-2H-pyran-2-one 40V, Positive-QTOFsplash10-05mo-9100000000-9b48d5a2258a2ea56e812021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB003024
KNApSAcK IDNot Available
Chemspider ID55709
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61834
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1430591
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.. .