2(3H)-Furanone, dihydro-3-methylene- ( (CHEM012755)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:01:18 UTC
Update Date2016-11-09 01:14:38 UTC
Accession NumberCHEM012755
Identification
Common Name2(3H)-Furanone, dihydro-3-methylene- (
ClassSmall Molecule
DescriptionA butan-4-olide having a methylene group at the 3-position.
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-Methylenedihydro-2(3H)-furanoneChEBI
alpha-Methylene butyrolactoneChEBI
alpha-Methylidene-gamma-butyrolactoneChEBI
Dihydro-3-methylene-2(3H)-furanoneChEBI
Tulipalin aChEBI
2-MethylenebutanolactoneKegg
a-Methylene butyrolactoneGenerator
Α-methylene butyrolactoneGenerator
a-Methylidene-g-butyrolactoneGenerator
Α-methylidene-γ-butyrolactoneGenerator
a-Methylene-g-butyrolactoneGenerator
Α-methylene-γ-butyrolactoneGenerator
a-Methylene g-butyrolactoneHMDB
Α-methylene γ-butyrolactoneHMDB
alpha-Methylene gamma-butyrolactoneHMDB
alpha-Methylene-gamma-butyrolactoneChEBI
Chemical FormulaC5H6O2
Average Molecular Mass98.101 g/mol
Monoisotopic Mass98.037 g/mol
CAS Registry Number547-65-9
IUPAC Name3-methylideneoxolan-2-one
Traditional Nametulipalin A
SMILESC=C1CCOC1=O
InChI IdentifierInChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2
InChI KeyGSLDEZOOOSBFGP-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
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • 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
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 Solubility113 g/LALOGPS
logP0.39ALOGPS
logP0.83ChemAxon
logS0.06ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity24.69 m³·mol⁻¹ChemAxon
Polarizability9.42 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, Positivesplash10-0udj-9000000000-487f83d08065695034c9Spectrum
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-c45d8f2f7586116bdfeeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-a8073757d03d8ba3677aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-9000000000-60eeed360fba53f0436eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-aaec60432819fd6b1731Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udj-9000000000-153ff3cfde6b44f6f0a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9000000000-d97023c0ff6e34caf786Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052b-9000000000-cc2bb18b6b015369905fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zfu-9000000000-8fcfaace5e4a8c70b5dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-76bd7b6c1c60870b5419Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-dbbfc6dec07aeb7b66c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uxs-9000000000-5bc5e4d0490a3ce71e63Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-9000000000-260134a476cb143d08e2Spectrum
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 IDHMDB0246945
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00040580
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID61647
ChEBI ID104120
PubChem Compound ID68352
Kegg Compound IDC20578
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=6476889
2. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.