Record Information
Version1.0
Creation date2011-09-26 22:55:30 UTC
Update date2015-07-21 07:00:44 UTC
Primary IDFDB029736
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameR-delta-decalactone
DescriptionFlavouring compound [Flavornet]
CAS Number2825-91-4
Structure
Thumb
Synonyms
SynonymSource
5-DecanolideChEBI
5-Hydroxydecanoic acid delta-lactoneChEBI
6-Pentyltetrahydro-2H-pyran-2-oneChEBI
6-PentylvalerolactoneChEBI
delta-AmylvalerolactoneChEBI
5-Hydroxydecanoate delta-lactoneGenerator
5-Hydroxydecanoate δ-lactoneGenerator
5-Hydroxydecanoic acid δ-lactoneGenerator
Δ-amylvalerolactoneGenerator
Δ-decalactoneGenerator
(+/-)-5-decanolideHMDB
(+/-)-6-pentyltetrahydro-2H-pyran-2-oneHMDB
(+/-)-delta-pentyl-delta-valerolactoneHMDB
5-Amyl-5-hydroxypentanoic acid lactoneHMDB
5-DecalactoneHMDB
5-Decanolide (laquo deltaraquo -decalactone)HMDB
5-Hydroxydecanoic acid lactoneHMDB
5-Hydroxydecanoic acid laquo deltaraquo -lactoneHMDB
5-Hydroxydecanoic lactoneHMDB
5-Pentyl-5-pentanolideHMDB
Amyl-delta-valerolactoneHMDB
Amyl-laquo deltaraquo -valerolactoneHMDB
D-DecalactoneHMDB
Decan-5-olideHMDB
Decanoic acid, 5-hydroxy-, laquo deltaraquo -lactoneHMDB
Decanolide-1,5HMDB
delta-DecanolactoneHMDB
delta-Pentyl-delta-valerolactoneHMDB
FEMA 2361HMDB
Laquo deltaraquo -amylvalerolactoneHMDB
Laquo deltaraquo -decalactoneHMDB
Laquo deltaraquo -decanolactoneHMDB
Laquo deltaraquo -decanolideHMDB
LT Laquo deltaraquo GT -decalactoneHMDB
Tetrahydro-6-pentyl-2H-pyran-2-oneHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP3.07ALOGPS
logP2.87ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.65 m³·mol⁻¹ChemAxon
Polarizability20.37 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H18O2
IUPAC name6-pentyloxan-2-one
InChI IdentifierInChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3
InChI KeyGHBSPIPJMLAMEP-UHFFFAOYSA-N
Isomeric SMILESCCCCCC1CCCC(=O)O1
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
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 Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006y-9000000000-ac2a38db48be894bcefbView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006y-9000000000-ac2a38db48be894bcefbView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054p-9200000000-4283f9517b8326841e44View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0udi-0900000000-3c39b7a149b7ba8485e4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-052s-3900000000-42c0e919e06f752d329bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-11bf82b4dc2d02619d9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9300000000-779e83454acaf855ef9bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-e0b8ff2526444a9e77eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-0900000000-68ca694b3df625447e8bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016r-4900000000-eee21863a417d6e9e7dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-c81b070c315fcda68fd2View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID2825-91-4
GoodScent IDrw1555471
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
peach
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
milk
  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