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Molecule
Oxetane
CAS: 503-30-0 · C3H6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 503-30-0
- Molecular Formula
- C3H6O
- Molecular Mass
- 58.08 g/mol
Identifiers
CAS Registry Number
503-30-0
SMILES
C1COC1
InChI Key
AHHWIHXENZJRFG-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2
Names and Synonyms
- Oxetane Synonym
- Oxetane Synonym
- Trimethylene oxide Synonym
- Cyclooxabutane Synonym
- 1,3-Epoxypropane Synonym
- Oxacyclobutane Synonym
- Propane, 1,3-epoxy- Synonym
- α,γ-Propane oxide Synonym
- 1,3-Propylene oxide Synonym
- Oxetan Synonym
- Oxytrimethylene Synonym
- NSC 30086 Synonym
- Trimethylene ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 58.08 g/mol | CAS Common Chemistry |
| 58.07999999999999 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8930 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Oxetane | 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 |
| 0.4067 | RDKit | |
| Molar Refractivity | 15.436000000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 58.041864812 g/mol | RDKit |
| Boiling Point | 48 °C @ 750 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 58.08 g/mol; density = 0.890 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6O.
