Back to Search
Oxetane
CAS: 503-30-0 | C3H6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
503-30-0
Molecular Formula:
C3H6O
Molecular Mass:
58.08 g/mol
Names and Synonyms:
Oxetane
Oxetane
Trimethylene oxide
Cyclooxabutane
1,3-Epoxypropane
Oxacyclobutane
Propane, 1,3-epoxy-
α,γ-Propane oxide
1,3-Propylene oxide
Oxetan
Oxytrimethylene
NSC 30086
Trimethylene ether
Identifiers:
SMILES:
C1COC1
InChI:
InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2
Key Properties
Boiling Point
48 °C @ Press: 750 Torr
CAS Common Chemistry
Melting Point
-97 °C
CAS Common Chemistry
Density
0.89 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 58.08 g/mol | CAS Common Chemistry |
| 58.07999999999999 g/mol | RDKit | |
| 58.041864812 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8930 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Oxetane | CAS Common Chemistry |
| Boiling Point | 48 °C @ Press: 750 Torr | CAS Common Chemistry |
| Canonical SMILES | O1CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AHHWIHXENZJRFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -97 °C | CAS Common Chemistry |
| Name | Oxetane | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 0.40670000000000006 | RDKit |
| Molar Refractivity | 15.436000000000003 | RDKit |
