Record Information
Version1.0
Creation date2010-04-08 22:07:55 UTC
Update date2015-07-20 22:18:34 UTC
Primary IDFDB008107
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-Butyl-delta-valerolactone
Description6-Butyloxan-2-one, also known as 6-butyloxan-2-one or 6-butyloxan-2-one, belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. 6-Butyloxan-2-one is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 6-Butyloxan-2-one is a sweet, coconut, and coumarin.
CAS Number3301-94-8
Structure
Thumb
Synonyms
SynonymSource
2H-Pyran-2-one, tetrahydro-6-butylHMDB
5-Butyl-5-hydroxypentanoic acid lactoneHMDB
5-Butyl-delta-valerolactoneHMDB
5-Hydroxynonanoic acid delta-lactoneHMDB
5-Hydroxynonanoic acid, lactoneHMDB
5-NonalactoneHMDB
5-NonanolideHMDB
6-Butyltetrahydro-2H-pyran-2-one, 9ciHMDB
beta -NonalactoneHMDB
delta-Butyl-delta-valerolactoneHMDB
delta-Hydroxypelargonic acid lactoneHMDB
delta-NonalactoneHMDB
FEMA 3356HMDB
Hydroxynonanoic acid delta-lactoneHMDB
Laquo deltaraquo -nonanolideHMDB
Nonanoic acid, 5-hydroxy-, delta-lactoneHMDB
6-Butyltetrahydro-2H-pyran-2-one, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.73 g/LALOGPS
logP2.47ALOGPS
logP2.42ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43.05 m³·mol⁻¹ChemAxon
Polarizability18.26 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H16O2
IUPAC name6-butyloxan-2-one
InChI IdentifierInChI=1S/C9H16O2/c1-2-3-5-8-6-4-7-9(10)11-8/h8H,2-7H2,1H3
InChI KeyPXRBWNLUQYZAAX-UHFFFAOYSA-N
Isomeric SMILESCCCCC1CCCC(=O)O1
Average Molecular Weight156.2221
Monoisotopic Molecular Weight156.115029756
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

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.19%; H 10.32%; O 20.48%DFC
Melting PointNot Available
Boiling PointBp11 137-138°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.99DFC
Refractive Indexn20D 1.4562DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006y-9000000000-726e12b176464d011270JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006y-9000000000-726e12b176464d011270JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9200000000-1617f26d15ffb7699bfcJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2900000000-d6b1cac193cdbe928a5dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9200000000-b9996ddabbd417ebc1cfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-45a0c7db4fd983f7a939JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-0900000000-5cbee3403780bf081940JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-4900000000-f24d8812566998420494JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-4f81d90a891348c946d0JSpectraViewer
ChemSpider ID17658
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID18698
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31514
CRC / DFC (Dictionary of Food Compounds) IDDCC09-L:DCC10-F
EAFUS ID1771
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035911
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
coconut
  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.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
milky
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coumarin
  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