5-HYDROXY-2,4-DECADIENOIC ACID DELTA-LACTONE (CHEM006054)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:09:29 UTC
Update Date2016-11-09 01:09:40 UTC
Accession NumberCHEM006054
Identification
Common Name5-HYDROXY-2,4-DECADIENOIC ACID DELTA-LACTONE
ClassSmall Molecule
Description6-Pentyl-2H-pyran-2-one is found in animal foods. 6-Pentyl-2H-pyran-2-one is present in peach (Prunus persica) and heated beef. Comly. available flavour/aroma modifier; FDA approved flavouring. Shows antibacterial and antifugal propertie
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
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
Chemical FormulaC10H14O2
Average Molecular Mass166.217 g/mol
Monoisotopic Mass166.099 g/mol
CAS Registry Number27593-23-3
IUPAC Name6-pentyl-2H-pyran-2-one
Traditional Name6-pentylpyran-2-one
SMILESCCCCCC1=CC=CC(=O)O1
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
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000t-9200000000-022860393a31130e8775Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00ls-9200000000-5014144ac4670f88c240Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000t-9200000000-022860393a31130e8775Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00ls-9200000000-5014144ac4670f88c240Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9500000000-c5045627163f1bfc93daSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-014i-0900000000-d0ed500299052be40581Spectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-014j-9000000000-31aaf89ce274394592a9Spectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-0002-0900000000-d9de5735fbf5f5cbcb6cSpectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-00kb-0900000000-2a12e5d6de7ff86a8cd6Spectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-014i-9000000000-7f95090f0665928e736aSpectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-014i-1900000000-bbfed9afa80654ee8550Spectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-014i-9800000000-6383617e51c495a1e67dSpectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-014i-9000000000-46cbc3761ce92417823eSpectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-014i-9000000000-0509518546b3f68ad632Spectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-014i-0900000000-5a92cb611b06077004eaSpectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-014i-0900000000-62b1e8370252a856d902Spectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-014i-9800000000-31060c749e8241f6cfe1Spectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-014j-9100000000-38ec263281c20cb7c644Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-014i-1900000000-669cd08130eae7136c3cSpectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-014i-1900000000-a344dea5ecdab818af9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-6e2ed781061f9e5a1479Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-7900000000-e1574993143baf6ce6e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k96-9100000000-70a8185297f2b7b48ad6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-6faa6b0ebd0566055fcdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2900000000-1a6444352ca6c3357f20Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9200000000-a5bca911ae95f76c6542Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-349584a3f625d5b5807fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-4fe9ed21ecfd2507138fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kg-9200000000-0d85980473b5388d661eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-6900000000-56bd2835139d648927fdSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0031085
FooDB IDFDB003090
Phenol Explorer IDNot Available
KNApSAcK IDC00035961
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID31302
ChEBI ID66729
PubChem Compound ID33960
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.