Tmic
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Record Information
Version1.0
Creation Date2016-05-19 01:30:59 UTC
Update Date2016-11-09 01:09:15 UTC
Accession NumberCHEM003969
Identification
Common Namebeta-Propiolactone
ClassSmall Molecule
Description
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • IARC Carcinogens Group 2B
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
1,3-PropiolactoneChEBI
2-OxetanoneChEBI
3-Hydroxypropionic acid beta-lactoneChEBI
3-PropanolideChEBI
beta-Lactone hydracrylic acidChEBI
beta-Propanoic acid lactoneChEBI
beta-PropiolaktonChEBI
beta-PropionolactoneChEBI
BetapronChEBI
BetaproneChEBI
Hydracrylic acid beta-lactoneChEBI
PropanolideChEBI
PropiolactonaChEBI
PropiolactoneChEBI
PropiolactonumChEBI
3-Hydroxypropionate b-lactoneGenerator
3-Hydroxypropionate beta-lactoneGenerator
3-Hydroxypropionate β-lactoneGenerator
3-Hydroxypropionic acid b-lactoneGenerator
3-Hydroxypropionic acid β-lactoneGenerator
b-Lactone hydracrylateGenerator
b-Lactone hydracrylic acidGenerator
beta-Lactone hydracrylateGenerator
Β-lactone hydracrylateGenerator
Β-lactone hydracrylic acidGenerator
b-Propanoate lactoneGenerator
b-Propanoic acid lactoneGenerator
beta-Propanoate lactoneGenerator
Β-propanoate lactoneGenerator
Β-propanoic acid lactoneGenerator
b-PropiolaktonGenerator
Β-propiolaktonGenerator
b-PropionolactoneGenerator
Β-propionolactoneGenerator
Hydracrylate b-lactoneGenerator
Hydracrylate beta-lactoneGenerator
Hydracrylate β-lactoneGenerator
Hydracrylic acid b-lactoneGenerator
Hydracrylic acid β-lactoneGenerator
b-PropiolactoneGenerator
Β-propiolactoneGenerator
beta PropiolactoneMeSH
beta-PropiolactoneMeSH
Chemical FormulaC3H4O2
Average Molecular Mass72.063 g/mol
Monoisotopic Mass72.021 g/mol
CAS Registry Number57-57-8
IUPAC Nameoxetan-2-one
Traditional Nameβ propiolactone
SMILESO=C1CCO1
InChI IdentifierInChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2
InChI KeyVEZXCJBBBCKRPI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as beta propiolactones. These are organic compounds containing a four-member lactone (a cyclic ester).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassBeta propiolactones
Direct ParentBeta propiolactones
Alternative Parents
Substituents
  • Beta_propiolactone
  • Oxetane
  • 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 Solubility436 g/LALOGPS
logP-0.55ALOGPS
logP-0.14ChemAxon
logS0.78ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.55 m³·mol⁻¹ChemAxon
Polarizability6.55 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-da4e2fb7e1440fa41bafView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-88bd8b2a15dc0e1909c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05bf-9000000000-5a4d7a94dcf716627873View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-d57433a13cb71eef88d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-d401d3d7a4d064a93851View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-066bffb2d7b5452affdeView in MoNA
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 IDDB09348
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkBeta-Propiolactone
Chemspider IDNot Available
ChEBI ID49073
PubChem Compound ID2365
Kegg Compound IDC19297
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available