ContaminantDB: beta-Propiolactone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:30:59 UTC

Update Date

2016-11-09 01:09:15 UTC

Accession Number

CHEM003969

Identification

Common Name

beta-Propiolactone

Class

Small Molecule

Description

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
IARC Carcinogens Group 2B
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1,3-Propiolactone	ChEBI
2-Oxetanone	ChEBI
3-Hydroxypropionic acid beta-lactone	ChEBI
3-Propanolide	ChEBI
beta-Lactone hydracrylic acid	ChEBI
beta-Propanoic acid lactone	ChEBI
beta-Propiolakton	ChEBI
beta-Propionolactone	ChEBI
Betapron	ChEBI
Betaprone	ChEBI
Hydracrylic acid beta-lactone	ChEBI
Propanolide	ChEBI
Propiolactona	ChEBI
Propiolactonum	ChEBI
beta-Propiolactone	Kegg
3-Hydroxypropionate b-lactone	Generator
3-Hydroxypropionate beta-lactone	Generator
3-Hydroxypropionate β-lactone	Generator
3-Hydroxypropionic acid b-lactone	Generator
3-Hydroxypropionic acid β-lactone	Generator
b-Lactone hydracrylate	Generator
b-Lactone hydracrylic acid	Generator
beta-Lactone hydracrylate	Generator
Β-lactone hydracrylate	Generator
Β-lactone hydracrylic acid	Generator
b-Propanoate lactone	Generator
b-Propanoic acid lactone	Generator
beta-Propanoate lactone	Generator
Β-propanoate lactone	Generator
Β-propanoic acid lactone	Generator
b-Propiolakton	Generator
Β-propiolakton	Generator
b-Propionolactone	Generator
Β-propionolactone	Generator
Hydracrylate b-lactone	Generator
Hydracrylate beta-lactone	Generator
Hydracrylate β-lactone	Generator
Hydracrylic acid b-lactone	Generator
Hydracrylic acid β-lactone	Generator
b-Propiolactone	Generator
Β-propiolactone	Generator
beta Propiolactone	MeSH
Propiolactone	ChEBI

Chemical Formula

C₃H₄O₂

Average Molecular Mass

72.063 g/mol

Monoisotopic Mass

72.021 g/mol

CAS Registry Number

57-57-8

IUPAC Name

oxetan-2-one

Traditional Name

β propiolactone

SMILES

O=C1CCO1

InChI Identifier

InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2

InChI Key

VEZXCJBBBCKRPI-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).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Beta propiolactones

Direct Parent

Beta 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 Framework

Aliphatic heteromonocyclic compounds

External Descriptors

propan-3-olide (CHEBI:49073 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	436 g/L	ALOGPS
logP	-0.55	ALOGPS
logP	-0.14	ChemAxon
logS	0.78	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	15.55 m³·mol⁻¹	ChemAxon
Polarizability	6.55 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9000000000-efbfe1d770cd2e0e30fb	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-da4e2fb7e1440fa41baf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-88bd8b2a15dc0e1909c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05bf-9000000000-5a4d7a94dcf716627873	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-d57433a13cb71eef88d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-d401d3d7a4d064a93851	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-066bffb2d7b5452affde	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-21e1ba0881754226c849	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9000000000-45b4390078d1ed0290f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-abfe152b665cab01877b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-85ee1d7f8db31720e3cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-de0df988b2d4882f9cdb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9000000000-44751ed5df4cde96cfd5	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB09348

HMDB ID

HMDB0249149

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

beta-Propiolactone (CHEM003969)

Structure for CHEM003969: beta-Propiolactone