CAS RN: 57-57-8
β-Propiolactone
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: ICTH0168
- Purity/Analytical Methods: >95.0%(GC)(T)
57-57-8 / oxetan-2-one
Basic Information
CAS
57-57-8
Multi CAS
Yes
Molecular Formula
C3H4O2
Molecular Weight
72.060000
Exact Mass
72.021129
InChI
InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2
InChIKey
VEZXCJBBBCKRPI-UHFFFAOYSA-N
Physical Properties
Melting Point
-27 °F (EPA, 1998)
-33.4ºC
-33.4 °C
-28 °F
Boiling Point
324 °F at 760 mmHg decomposes (EPA, 1998)
Decomposes (155ºC)
61 °C @ 20 MM HG
BP: 162 °C @ 760 MM HG (DECOMP); 150 °C @ 750 MM HG (DECOMP); DIPOLE MOMENT: 3.8
323 °F (decomposes)
Density
1.146 at 68 °F (EPA, 1998) - Denser than water; will sink
1.1460 @ 20 °C/4 °C
Density (at 20 °C): 1.1 g/ml
Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.0
1.15
Physical Description
Beta-propiolactone appears as a colorless liquid with a slightly sweetish, pungent odor. Used as an intermediate in organic synthesis; disinfectant, sterilant for blood plasma, tissue grafts, vaccines, enzymes and surgical instruments. (EPA, 1998)
Colorless liquid with a slightly sweet odor; [NIOSH]
COLOURLESS LIQUID WITH PUNGENT ODOUR.
Colorless liquid with a slightly sweet odor.
Appearance
A COLORLESS LIQUID
Colorless liquid.
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
5
Fraction Csp3
0.67
H-bond acceptors
2
Molar refractivity
15.58
TPSA
26.3
LogP / Solubility
WLOGP
-0.07
MLOGP
-0.07
XLogP3
-0.2
Consensus LogP
-0.11
Log S (ESOL)
-0.24
Class (ESOL)
Very soluble
Log S (Ali)
-0.1
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.07
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1
