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Showing Compound 5-Pentyl-delta-valerolactone (FDB016109)

Record Information
Version1.0
Creation date2010-04-08 22:12:14 UTC
Update date2019-11-26 03:12:45 UTC
Primary IDFDB016109
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-Pentyl-delta-valerolactone
Descriptiondelta-Decalactone, also known as 5-decanolide or δ-amylvalerolactone, belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Thus, delta-decalactone is considered to be a fatty ester lipid molecule. delta-Decalactone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. delta-Decalactone is a sweet, apricot, and butter tasting compound. delta-Decalactone has been detected, but not quantified in, several different foods, such as fruits, bilberries, coconuts, milk and milk products, and fats and oils. This could make delta-decalactone a potential biomarker for the consumption of these foods.
CAS Number705-86-2
Structure
Thumb
MOLSDFPDBSMILESInChI
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
delta-DecalactoneChEBI
5-Pentyl-δ-valerolactoneGenerator
(+/-)-5-Decanolidebiospider
(+/-)-6-Pentyltetrahydro-2H-pyran-2-onebiospider
(+/-)-delta-Pentyl-delta-valerolactonebiospider
«delta»-Amylvalerolactonebiospider
«delta»-Decalactonebiospider
«delta»-Decanolactonebiospider
«delta»-Decanolidebiospider
<«delta»>-decalactonebiospider
2H-Pyran-2-one, tetrahydro-6-pentyl-biospider
5-Hydroxydecanoic acid «delta»-lactonebiospider
5-Pentyl-delta-valerolactonemanual
Amyl-«delta»-valerolactonebiospider
d-Decalactonedb_source
Decanoic acid, 5-hydroxy-, «delta»-lactonebiospider
LT laquo deltaraquo gt -decalactoneHMDB
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
BioavailabilityYesChemAxon
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
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 70.55%; H 10.66%; O 18.80%DFC
Melting PointNot Available
Boiling PointBoiling Pt : 117-120 oC at 2.00E-02 mm Hg
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 KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006y-9000000000-ac2a38db48be894bcefbJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006y-9000000000-ac2a38db48be894bcefbJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054p-9200000000-4283f9517b8326841e44JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0udi-0900000000-3c39b7a149b7ba8485e4JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-052s-3900000000-42c0e919e06f752d329bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-11bf82b4dc2d02619d9fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9300000000-779e83454acaf855ef9bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-e0b8ff2526444a9e77eaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-0900000000-68ca694b3df625447e8bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016r-4900000000-eee21863a417d6e9e7dcJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-c81b070c315fcda68fd2JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID12282
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12810
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37116
CRC / DFC (Dictionary of Food Compounds) IDKNX94-G:KNX94-G
EAFUS ID828
Dr. Duke IDDELTA-DECALACTONE
BIGG IDNot Available
KNApSAcK IDC00023985
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID705-86-2
GoodScent IDrw1013411
SuperScent ID12810
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 / Bioactivities
DescriptorIDDefinitionReference
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
coconut
  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
  2. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  3. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
butter
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
creamy
  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.
apricot
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
peach
  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.
plum
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily
  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.
dairy
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).