4-HYDROXY-2-BUTENOIC ACID GAMMA-LACTONE (CHEM006046)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:09:24 UTC
Update Date2016-11-09 01:09:39 UTC
Accession NumberCHEM006046
Identification
Common Name4-HYDROXY-2-BUTENOIC ACID GAMMA-LACTONE
ClassSmall Molecule
Description
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2(5H)-FuranoneChEBI
2-Buten-4-olideChEBI
2-ButenolideChEBI
2-oxo-2,5-DihydrofuranChEBI
4-Hydroxy-2-butenoic acid lactoneChEBI
alpha,beta-CrotonolactoneChEBI
ButenolideChEBI
gamma-CrotonolactoneChEBI
gamma-Hydroxycrotonic acid lactoneChEBI
4-Hydroxy-2-butenoate lactoneGenerator
a,b-CrotonolactoneGenerator
Α,β-crotonolactoneGenerator
g-CrotonolactoneGenerator
Γ-crotonolactoneGenerator
g-Hydroxycrotonate lactoneGenerator
g-Hydroxycrotonic acid lactoneGenerator
gamma-Hydroxycrotonate lactoneGenerator
Γ-hydroxycrotonate lactoneGenerator
Γ-hydroxycrotonic acid lactoneGenerator
4-Hydroxy-2-butenoate g-lactoneGenerator
4-Hydroxy-2-butenoate gamma-lactoneGenerator
4-Hydroxy-2-butenoate γ-lactoneGenerator
4-Hydroxy-2-butenoic acid g-lactoneGenerator
4-Hydroxy-2-butenoic acid γ-lactoneGenerator
2(5H)-Furanone (laquo gammaraquo -crotonolactone)HMDB
2-(5H)-FuranoneHMDB
2-Buten-1,4-olideHMDB
2-Butenoic acid gamma-lactoneHMDB
2-Butenoic acid, 4-hydroxy-, gamma-lactoneHMDB
2-Butenoic acid, 4-hydroxy-, laquo gammaraquo -lactoneHMDB
2-Butenoic acid-gamma-lactoneHMDB
2-Butenoic acid-laquo gammaraquo -lactoneHMDB
2-oxo-2,5-Dihydrofuran(2-[5H]-furanone)HMDB
4-Hydroxy-2-butenoic acid laquo gammaraquo -lactoneHMDB
4-Hydroxycrotonic acid gamma-lactoneHMDB
5 H-Furan-2-oneHMDB
5H-Furan-2-oneHMDB
alpha,alpha,beta-ButolideHMDB
Crotonic acid, 4-hydroxy-, gamma-lactone (6ci,7ci)HMDB
Crotonic acid, 4-hydroxy-, laquo gammaraquo -lactoneHMDB
CrotonolactoneHMDB
delta,alpha,beta-ButenolideHMDB
Furan-2(5H)-oneHMDB
gamma-CrotolactoneHMDB
IsocrotonolactoneHMDB
Laquo deltaraquo ,alpha,beta-butenolideHMDB
Laquo gammaraquo -crotolactoneHMDB
Laquo gammaraquo -crotonolactoneHMDB
Laquo gammaraquo -hydroxycrotonic acid lactoneHMDB
2-b4OHMDB
2-FuranoneHMDB
Chemical FormulaC4H4O2
Average Molecular Mass84.073 g/mol
Monoisotopic Mass84.021 g/mol
CAS Registry Number497-23-4
IUPAC Name2,5-dihydrofuran-2-one
Traditional Name2-(5H)-furanone
SMILESO=C1OCC=C1
InChI IdentifierInChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2
InChI KeyVIHAEDVKXSOUAT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassFuranones
Direct ParentButenolides
Alternative Parents
Substituents
  • 2-furanone
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Lactone
  • 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
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 Solubility187 g/LALOGPS
logP0.12ALOGPS
logP0.54ChemAxon
logS0.35ALOGPS
pKa (Strongest Acidic)7.37ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity21.25 m³·mol⁻¹ChemAxon
Polarizability7.48 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fal-9000000000-b30235e27faf90d4b6c3Spectrum
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, Positivesplash10-000i-9000000000-968628430901cf9ae052Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-a4a4a638305768fbd07fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-57b64ec26d3e4a9cfe05Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-72a8324c2fdf8f1f21aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001r-9000000000-3914beef718329100f70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-8af264d6baab1a9e126fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-676e1fabc8739718707aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-9000000000-a7ef3976cebeb9000412Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9000000000-462396c2282621c47aa4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-3219da110319872c09baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-f2a483017b4b14a273e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0670-9000000000-a93906c52803dc560c84Spectrum
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 IDHMDB0032330
FooDB IDFDB009600
Phenol Explorer IDNot Available
KNApSAcK IDC00052584
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID9917
ChEBI ID38118
PubChem Compound ID10341
Kegg Compound IDC17601
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. EAFUS: Everything Added to Food in the United States.