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Showing Compound 6-Pentyl-2H-pyran-2-one (FDB003090)

Record Information
Version1.0
Creation date2010-04-08 22:05:39 UTC
Update date2020-02-24 19:10:41 UTC
Primary IDFDB003090
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6-Pentyl-2H-pyran-2-one
Description6-Pentyl-2H-pyran-2-one, also known as 6-pentylpyrone, belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. 6-Pentyl-2H-pyran-2-one is an almond, coconut, and creamy tasting compound. 6-Pentyl-2H-pyran-2-one has been detected, but not quantified in, fruits. This could make 6-pentyl-2H-pyran-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-Pentyl-2H-pyran-2-one.
CAS Number27593-23-3
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
6-PentylpyroneMeSH
2,4-Decadien-5-olideHMDB
2-Pyrone, 6-pentylHMDB
5-Hydroxy-2,4-decadienoic acid D-lactoneHMDB
5-Hydroxy-2,4-decadienoic acid delta-lactoneHMDB
5-Hydroxy-2,4-decadienoic acid gamma-lactoneHMDB
6-Amyl-alpha -pyroneHMDB
6-Amyl-alpha-pyroneHMDB
6-N-Amyl alpha -pyroneHMDB
6-N-Pentyl-2H-pyran-2-oneHMDB
6-N-Pentyl-alpha-pyroneHMDB
6-Pentyl-2-pyroneHMDB
6-Pentyl-a-pyroneHMDB
6-Pentyl-alpha -pyroneHMDB
6-Pentyl-alpha-pyroneHMDB
6-Pentyl-pyran-2-oneHMDB
alpha -Pyrone, 6-pentylHMDB
FEMA 3696HMDB
α-Pyrone, 6-pentylbiospider
2H-Pyran-2-one, 6-pentyl-biospider
5-Hydroxy-2,4-decadienoic acid d-lactonedb_source
5-hydroxy-2,4-decadienoic acid gamma-lactonebiospider
6-Amyl-α-pyronebiospider
6-N-Amyl α-pyronebiospider
6-n-Pentyl-2H-pyran-2-onebiospider
6-n-Pentyl-alpha-pyronebiospider
6-pentyl-α-pyronebiospider
Pyran-2-one, 6-pentyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.29 g/LALOGPS
logP3.44ALOGPS
logP2.8ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.24 m³·mol⁻¹ChemAxon
Polarizability18.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H14O2
IUPAC name6-pentyl-2H-pyran-2-one
InChI IdentifierInChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3
InChI KeyMAUFTTLGOUBZNA-UHFFFAOYSA-N
Isomeric SMILESCCCCCC1=CC=CC(=O)O1
Average Molecular Weight166.217
Monoisotopic Molecular Weight166.099379692
Classification
Description Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrans
Sub ClassPyranones and derivatives
Direct ParentPyranones and derivatives
Alternative Parents
Substituents
  • Pyranone
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 72.26%; H 8.49%; O 19.25%DFC
Melting PointNot Available
Boiling PointBp0.35 92-93°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV Data301 (e 6320) (MeOH)DFC
Densityd25 1.01DFC
Refractive Indexn25D 1.5071DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS6-Pentyl-2H-pyran-2-one, non-derivatized, GC-MS Spectrumsplash10-000t-9200000000-022860393a31130e8775Spectrum
GC-MS6-Pentyl-2H-pyran-2-one, non-derivatized, GC-MS Spectrumsplash10-00ls-9200000000-5014144ac4670f88c240Spectrum
GC-MS6-Pentyl-2H-pyran-2-one, non-derivatized, GC-MS Spectrumsplash10-000t-9200000000-022860393a31130e8775Spectrum
GC-MS6-Pentyl-2H-pyran-2-one, non-derivatized, GC-MS Spectrumsplash10-00ls-9200000000-5014144ac4670f88c240Spectrum
Predicted GC-MS6-Pentyl-2H-pyran-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004l-9500000000-c5045627163f1bfc93daSpectrum
Predicted GC-MS6-Pentyl-2H-pyran-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-014i-0900000000-d0ed500299052be405812021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-014j-9000000000-31aaf89ce274394592a92021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-0002-0900000000-d9de5735fbf5f5cbcb6c2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-00kb-0900000000-2a12e5d6de7ff86a8cd62021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-014i-9000000000-7f95090f0665928e736a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-014i-1900000000-bbfed9afa80654ee85502021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-014i-9800000000-6383617e51c495a1e67d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-014i-9000000000-46cbc3761ce92417823e2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-014i-9000000000-0509518546b3f68ad6322021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-014i-0900000000-5a92cb611b06077004ea2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-014i-0900000000-62b1e8370252a856d9022021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-014i-9800000000-31060c749e8241f6cfe12021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-014j-9100000000-38ec263281c20cb7c6442021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-014i-1900000000-669cd08130eae7136c3c2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-014i-1900000000-a344dea5ecdab818af9b2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-6e2ed781061f9e5a14792016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-7900000000-e1574993143baf6ce6e52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k96-9100000000-70a8185297f2b7b48ad62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-6faa6b0ebd0566055fcd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2900000000-1a6444352ca6c3357f202016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9200000000-a5bca911ae95f76c65422016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-349584a3f625d5b5807f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-4fe9ed21ecfd2507138f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kg-9200000000-0d85980473b5388d661e2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-6900000000-56bd2835139d648927fd2021-09-25View Spectrum
NMRNot Available
ChemSpider ID31302
ChEMBL IDCHEMBL503899
KEGG Compound IDNot Available
Pubchem Compound ID33960
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31085
CRC / DFC (Dictionary of Food Compounds) IDCQP66-W:CQP66-W
EAFUS ID1738
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00035961
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1005401
SuperScent ID33960
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
mushroom
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
coconut
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
almond
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
tonka
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lactonic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
creamy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference