4-Dodecyl-gamma-butyrolactone (CHEM025139)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:09:58 UTC
Update Date2016-11-09 01:18:01 UTC
Accession NumberCHEM025139
Identification
Common Name4-Dodecyl-gamma-butyrolactone
ClassSmall Molecule
Description5-Dodecyldihydro-2(3H)-furanone is found in fruits. 5-Dodecyldihydro-2(3H)-furanone is found in pineapple essence and essential oil of parsnip (Pastinaca sativa
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2(3H)-Furanone, 5-dodecyldihydro- (9ci)HMDB
4-Dodecyl-g-butyrolactoneHMDB, Generator
4-HexadecanolideHMDB
g-PalmitolactoneHMDB
gamma-Hydroxypalmitic acid lactoneHMDB
gamma-PalmitolactoneHMDB
Hexadeca-1,4-lactoneHMDB
Hexadecanoic acid, 4-hydroxy-, gamma-lactone (8ci)HMDB
Hexadecanoic acid, 4-hydroxy-, laquo gammaraquo -lactoneHMDB
laquo gammaraquo -HexadecalactoneHMDB
laquo gammaraquo -PalmitolactoneHMDB
palmito-laquo gammaraquo -LactoneHMDB
4-Dodecyl-γ-butyrolactoneGenerator
Chemical FormulaC16H30O2
Average Molecular Mass254.408 g/mol
Monoisotopic Mass254.225 g/mol
CAS Registry Number730-46-1
IUPAC Name5-dodecyloxolan-2-one
Traditional Name5-dodecyloxolan-2-one
SMILESCCCCCCCCCCCCC1CCC(=O)O1
InChI IdentifierInChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(17)18-15/h15H,2-14H2,1H3
InChI KeySRIFJCOBFTWCTM-UHFFFAOYSA-N
Chemical Taxonomy
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 DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00023 g/LALOGPS
logP6.39ALOGPS
logP5.53ChemAxon
logS-6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity75.26 m³·mol⁻¹ChemAxon
Polarizability33.09 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0k9i-8910000000-3c21332ea8ea51a25c21Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0390000000-7fb9c923436a25a22efaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-5950000000-e1b4fe6cc94a9c4f69d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9400000000-3bd10b0036b41f1889f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-76fb870560cc2dd16948Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-1090000000-909dbc1f4cef1603729cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9110000000-017c3ba4f8a1de41985aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2190000000-d0ef795ba813ddfad27fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9460000000-6cc385bc991146845743Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-b342e1c7746576dc8b33Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-ba595d75ac5ffd8e39a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2090000000-2259934bac86dd306537Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbc-9430000000-e796473e04cb0e6bb6beSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0031145
FooDB IDFDB003157
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID88223
ChEBI ID170094
PubChem Compound ID97747
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.