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Showing Compound 4-Butyl-gamma-butyrolactone (FDB014100)

Record Information
Version1.0
Creation date2010-04-08 22:11:05 UTC
Update date2018-01-23 19:32:38 UTC
Primary IDFDB014100
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Butyl-gamma-butyrolactone
DescriptionPresent in apricots, peaches and other fruits. Flavouring ingredient [DFC]. 4-Butyl-gamma-butyrolactone is found in many foods, some of which are peach, bilberry, papaya, and pineapple.
CAS Number104-50-7
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
g-OctanolideGenerator
Γ-octanolideGenerator
4-Butyl-4-hydroxybutyric acid lactoneHMDB
4-Hydroxyoctanoic acid lactoneHMDB
4-OctanolideHMDB
5-Butyl-tetrahydro-furan-2-oneHMDB
5-Butyldihydro-2(3H)-furanoneHMDB
5-Butyldihydrofuran-2(3H)-oneHMDB
5-Butylhydro-2(3H)-furanoneHMDB
5-Butyltetrahydro-2-furanoneHMDB
8-oxo-5-OctanolideHMDB
FEMA 2796HMDB
gamma-Butyl-gamma-butyrolactoneHMDB
gamma-N-Butyl-gamma-butyrolactoneHMDB
gamma-OctalactoneHMDB
gamma-Octanoic lactoneHMDB
gamma-OctanolactoneHMDB
Octan-4-olideHMDB
Octano-1,4-lactoneHMDB
Octanoic acid, gamma lactoneHMDB
Octanolide-1,4HMDB
(R)-4-OctanolideMeSH
4-Butyl-gamma-butyrolactonebiospider
8-Oxo-5-octanolidebiospider
Predicted Properties
PropertyValueSource
Water Solubility1.96 g/LALOGPS
logP1.94ALOGPS
logP1.98ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.45 m³·mol⁻¹ChemAxon
Polarizability16.25 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H14O2
IUPAC name5-butyloxolan-2-one
InChI IdentifierInChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3
InChI KeyIPBFYZQJXZJBFQ-UHFFFAOYSA-N
Isomeric SMILESCCCCC1CCC(=O)O1
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
Classification
Description belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassGamma butyrolactones
Direct ParentGamma butyrolactones
Alternative Parents
Substituents
  • Gamma butyrolactone
  • Tetrahydrofuran
  • 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 CompositionC 67.57%; H 9.92%; O 22.50%DFC
Melting PointNot Available
Boiling PointBp5.5 102-105°DFC
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)splash10-000i-9000000000-b38e079f829f45a525ddView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9000000000-b38e079f829f45a525ddView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9100000000-1ba786a1eb6b754fd600View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-4900000000-8714044bd4ab585a2f69View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000x-9200000000-1001b4cf846542fcb2e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a476386c50ad13ec24a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-3900000000-d0af9ad440391bb2c058View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0007-9700000000-5dbe2305cdbd99c63dbfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-9000000000-247831545f03580fc9ccView in MoNA
ChemSpider ID7418
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7704
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35422
CRC / DFC (Dictionary of Food Compounds) IDJJR08-S:JNW32-W
EAFUS ID2746
Dr. Duke IDGAMMA-OCTALACTONE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID104-50-7
GoodScent IDrw1006541
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. 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. 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.
waxy
  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.
tonka
  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.
fatty
  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).