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Showing Compound 5-Methyl-delta-valerolactone (FDB008077)

Record Information
Version1.0
Creation date2010-04-08 22:07:54 UTC
Update date2019-11-26 03:02:02 UTC
Primary IDFDB008077
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-Methyl-delta-valerolactone
Descriptiondelta-Hexanolactone, also known as δ-hexanolactone or 5-hydroxy-hexanoate, belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Based on a literature review a small amount of articles have been published on delta-Hexanolactone.
CAS Number823-22-3
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Δ-hexanolactoneGenerator
Epsilon-CaprolactoneHMDB
(RS)-delta-HexalactoneHMDB
5-HexanolideHMDB
5-Hydroxy-hexanoateHMDB
5-Hydroxy-hexanoic acidHMDB
5-Hydroxy-hexanoic acid lactoneHMDB
5-HydroxyhexanoateHMDB
5-Hydroxyhexanoic acidHMDB
5-Hydroxyhexanoic acid lactoneHMDB
6-Methyl-D-valerolactoneHMDB
6-MethylvalerolactoneHMDB
delta-CaprolactoneHMDB
delta-HexalactoneHMDB
delta-HexanolideHMDB
delta-Methyl-delta-valerolactoneHMDB
HexanolactoneHMDB
Tetrahydro-6-methyl-2H-pyran-2-oneHMDB
5-Caprolactonedb_source
5-Hexanolactonedb_source
5-hydroxy-Hexanoic acid lactonebiospider
5-Methyl-d-valerolactonedb_source
5-Methyl-delta-valerolactonemanual
6-Methyl-d-valerolactonebiospider
6-Methyltetrahydro-2H-pyran-2-onebiospider
d-Hexalactonedb_source
delta-Hexanolactonebiospider
Dihydrosorbinoldb_source
FEMA 3167db_source
Predicted Properties
PropertyValueSource
Water Solubility24.1 g/LALOGPS
logP0.93ALOGPS
logP1.01ChemAxon
logS-0.68ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity29.33 m³·mol⁻¹ChemAxon
Polarizability12.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H10O2
IUPAC name6-methyloxan-2-one
InChI IdentifierInChI=1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3
InChI KeyRZTOWFMDBDPERY-UHFFFAOYSA-N
Isomeric SMILESCC1CCCC(=O)O1
Average Molecular Weight114.1424
Monoisotopic Molecular Weight114.068079564
Classification
Description Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassDelta valerolactones
Direct ParentDelta valerolactones
Alternative Parents
Substituents
  • Delta_valerolactone
  • Delta valerolactone
  • Oxane
  • 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
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 63.14%; H 8.83%; O 28.03%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS5-Methyl-delta-valerolactone, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-ec974c9bdaa10e2a4003Spectrum
GC-MS5-Methyl-delta-valerolactone, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-ec974c9bdaa10e2a4003Spectrum
Predicted GC-MS5-Methyl-delta-valerolactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0096-9000000000-110e65c1001acb050610Spectrum
Predicted GC-MS5-Methyl-delta-valerolactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-014i-9000000000-36d0969790fae080b15e2012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-014i-9000000000-b68dc16317b5e5cd454a2012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-05fr-9100000000-74433d7dfd6ec3f654932012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-0006-9000000000-91819f2130833f0f1fb22012-08-31View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-7900000000-e8d560d4b336564e2ccb2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9100000000-65742bbbb910102701f62015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-9000000000-1fe8eea9b95cd214ad442015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-17f45c3a4167b21bd28e2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9800000000-fa49d7a801b88ba622452015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-c440f6358807e3ad32272015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014l-9100000000-385cf07fe667b5dcf42a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05mo-9000000000-af79a590764da1c7c98b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-1ec743e53de2d7795d1d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-58c4fccfebd32004befc2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-9400000000-d0fcd442f030fde747232021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-70de17ba043eec91698d2021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
ChemSpider ID12649
ChEMBL IDCHEMBL447419
KEGG Compound IDNot Available
Pubchem Compound ID13204
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00453
CRC / DFC (Dictionary of Food Compounds) IDDBR26-E:DBR26-E
EAFUS ID1617
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1026381
SuperScent IDNot Available
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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference