BETA-ANGELICALACTONE (CHEM004738)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:54:20 UTC
Update Date2016-11-09 01:09:24 UTC
Accession NumberCHEM004738
Identification
Common NameBETA-ANGELICALACTONE
ClassSmall Molecule
Description
Contaminant Sources
  • EAFUS Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Penten-4-olideChEBI
4-Hydroxy-2-pentenoic acid gamma-lactoneChEBI
4-Hydroxypent-2-enoic acid lactoneChEBI
5-Methyl-2(5H)-furanoneChEBI
alpha,beta-Angelica lactoneChEBI
beta-AngelicalactonChEBI
beta-AngelicalactoneChEBI
Delta(1)-Angelica lactoneChEBI
gamma-Methyl-alpha,beta-crotonolactoneChEBI
4-Hydroxy-2-pentenoate g-lactoneGenerator
4-Hydroxy-2-pentenoate gamma-lactoneGenerator
4-Hydroxy-2-pentenoate γ-lactoneGenerator
4-Hydroxy-2-pentenoic acid g-lactoneGenerator
4-Hydroxy-2-pentenoic acid γ-lactoneGenerator
4-Hydroxypent-2-enoate lactoneGenerator
a,b-Angelica lactoneGenerator
Α,β-angelica lactoneGenerator
b-AngelicalactonGenerator
Β-angelicalactonGenerator
b-AngelicalactoneGenerator
Β-angelicalactoneGenerator
Δ(1)-angelica lactoneGenerator
g-Methyl-a,b-crotonolactoneGenerator
Γ-methyl-α,β-crotonolactoneGenerator
2,3-dihydro-5-Methyl-2-furanoneHMDB
3-Pentenoic acid, 4-hydroxy-, gamma-lactoneHMDB
3-Pentenoic acid, 4-hydroxy-, laquo gammaraquo -lactoneHMDB
3-PENTENOIC ACID,4-hydroxy,lactone alpha-angelica-lactoneHMDB
4-Hydroxy-3-pentenoic acid g-lactoneHMDB
4-Hydroxy-3-pentenoic acid gamma-lactoneHMDB
4-Hydroxy-3-pentenoic acid lactoneHMDB
4-Hydroxy-3-pentenoic acid laquo gammaraquo -lactoneHMDB
4-Hydroxy-3-pentenoic acid, gamma-lactoneHMDB
4-Hydroxypent-3-enoic acid lactoneHMDB
5-Methyl-2(3H)-furanone (alpha -angelicalactone)HMDB
5-Methylfuran-2(3H)-oneHMDB
a-Angelica lactoneHMDB
alpha(alpha-Angelica lactoneHMDB
alpha(beta,gamma Or delta2)-angelica lactoneHMDB
alpha-Angelic lactoneHMDB
alpha-Angelica lactoneHMDB
alpha-AngelicalactonHMDB
alpha-AngelicalactoneHMDB
Angelic lactoneHMDB
Angelica lactoneHMDB
beta,gamma-Angelica lactoneHMDB
beta,laquo gammaraquo -Angelica lactoneHMDB
D2-Angelica lactoneHMDB
delta(2)-Angelica lactoneHMDB
FEMA 3293HMDB
gamma-Methyl-beta,gamma-crotonolactoneHMDB
laquo deltaraquo 2-Angelica lactoneHMDB
PENTEN-3-OIC ACID, 4-hydroxy-, gamma-lactoneHMDB
Penten-3-Oic acid, 4-hydroxy-, laquo gammaraquo -lactoneHMDB
b-Angelica lactoneGenerator
Β-angelica lactoneGenerator
Angelica lactone, (alpha)-isomerMeSH
Angelica lactone, (beta)-isomerMeSH
Chemical FormulaC5H6O2
Average Molecular Mass98.100 g/mol
Monoisotopic Mass98.037 g/mol
CAS Registry Number591-11-7
IUPAC Name5-methyl-2,5-dihydrofuran-2-one
Traditional Nameα,β-angelica lactone
SMILESCC1OC(=O)C=C1
InChI IdentifierInChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3
InChI KeyBGLUXFNVVSVEET-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 Solubility100 g/LALOGPS
logP0.53ALOGPS
logP0.95ChemAxon
logS0.01ALOGPS
pKa (Strongest Acidic)7.6ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity25.67 m³·mol⁻¹ChemAxon
Polarizability9.44 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, Positivesplash10-0udi-9000000000-d924660fd05b0a4f24eeSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-8664120e7c9085a6c96eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-455a07b16bc61387238bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9000000000-51dfe2fb573308864135Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-7bfecdf1510b67f2f505Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6t-9000000000-7dbf786cff83ed69720cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9000000000-a2e2372374e257c02f4cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-9ab2cbf1d22ebb0d9233Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w39-9000000000-ec0a82f3905d92f31ae2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-546d854a71bcb0920317Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-81f2c4b9955bbe4aea22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-9000000000-d866a621060ee919d07fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udl-9000000000-4cce45b0c86e4783eeccSpectrum
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 IDHMDB0029609
FooDB IDFDB000776
Phenol Explorer IDNot Available
KNApSAcK IDC00052742
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID11070
ChEBI ID36436
PubChem Compound ID11558
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.