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57-57-8 molecular structure
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oxetan-2-one

ChemBase ID: 126131
Molecular Formular: C3H4O2
Molecular Mass: 72.06266
Monoisotopic Mass: 72.02112937
SMILES and InChIs

SMILES:
O=C1OCC1
Canonical SMILES:
C1COC1=O
InChI:
InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2
InChIKey:
VEZXCJBBBCKRPI-UHFFFAOYSA-N

Cite this record

CBID:126131 http://www.chembase.cn/molecule-126131.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
oxetan-2-one
IUPAC Traditional name
β propiolactone
Synonyms
oxetan-2-one
Propiolactone
β-propiolactone
2-oxetanone
Beta-Propiolactone
3-Hydroxypropionic acid lactone
Hydracrylic acid β-lactone
β-Propiolactone
β-Lactone Hydracrylic Acid
1,3-Propiolactone
3-Propanolide
3-Propiolactone
BPL
Betaprone
NSC 21626
Propanolide
β-Propiolactone
beta-Propionolide
beta-Propiolactone
β-丙内酯
CAS Number
57-57-8
EC Number
200-340-1
MDL Number
MFCD00005169
Merck Index
147820
PubChem SID
24898684
162220472
PubChem CID
2365
CHEBI ID
49073
CHEMBL
1200627
Chemspider ID
2275
KEGG ID
D05630
Unique Ingredient Identifier
6RC3ZT4HB0
Wikipedia Title
Beta-Propiolactone

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.1391099  LogD (pH = 7.4) -0.1391099 
Log P -0.1391099  Molar Refractivity 15.5531 cm3
Polarizability 6.368135 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
miscible in organic solvents expand Show data source
soluble in water expand Show data source
Apperance
Clear Colourless Liquid expand Show data source
colorless liquid expand Show data source
Melting Point
-33 °C(lit.) expand Show data source
-33.4 °C expand Show data source
-34°C expand Show data source
Boiling Point
161-163°C expand Show data source
162 °C (dec.) expand Show data source
162 °C(lit.) expand Show data source
162°C expand Show data source
Flash Point
158 °F expand Show data source
70 °C expand Show data source
70°C(158°F) expand Show data source
Density
1.146 expand Show data source
1.146 g/cm3 expand Show data source
1.146 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4130 expand Show data source
1.4131 expand Show data source
n20/D 1.412(lit.) expand Show data source
Hydrophobicity(logP)
-1.362 expand Show data source
Odor
pungent, acrylic expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
RTECS
RQ7350000 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
3382 expand Show data source
UN3382 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
1 expand Show data source
I expand Show data source
Risk Statements
45-26-36/38 expand Show data source
Safety Statements
53-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H319-H330-H350 expand Show data source
H330-H315-H319-H350-H227 expand Show data source
GHS Precautionary statements
P201-P260-P284-P305 + P351 + P338-P310 expand Show data source
P210-P304+P340-P305+P351+P338-P320-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3382 6.1/PG 1 expand Show data source
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Purity
≥90% expand Show data source
85-90% expand Show data source
95% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Type
Grade II expand Show data source
Grade III expand Show data source
Empirical Formula (Hill Notation)
C3H4O2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - P5648 external link
Caution
Insoluble polymers may form during storage.
包装
1, 5, 10, 50, 100 mL in glass bottle
Sigma Aldrich - P3043 external link
Caution
Insoluble polymers may form during storage.
Sigma Aldrich - 457604 external link
Caution
During storage insolubles may form due to self-polymerization
Warning
OSHA-regulated carcinogen - 29 CFR Part 1910.1013
Toronto Research Chemicals - P775000 external link
Reacts with bacteriphage DNA causing inactivation, repair and recombination.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Cramer, G., et al.: Food Cosmet. Toxicol., 16, 255 (1978)
  • • Cheeseman, M., et al.: Food Chem. Toxicol., 37, 387 (1978)
  • • Aptula, A., et al.: Chem Res. Toxicol., 19, 1097 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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