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Molecule
1,3,5-Trioxane
CAS: 110-88-3 · C3H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110-88-3
- Molecular Formula
- C3H6O3
- Molecular Mass
- 90.08 g/mol
Identifiers
CAS Registry Number
110-88-3
SMILES
C1OCOCO1
InChI Key
BGJSXRVXTHVRSN-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2
Names and Synonyms
- 1,3,5-Trioxane Synonym
- NSC 26347 Synonym
- 1,3,5-Trioxane Synonym
- T 0505 Synonym
- s-Trioxane Synonym
- Trioxane Synonym
- Triformol Synonym
- Trioxan Synonym
- sym-Trioxane Synonym
- Trioxymethylene Synonym
- Formaldehyde, trimer Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 90.08 g/mol | CAS Common Chemistry |
| 90.078 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.17 g/cm3 @ 65 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3,5-Trioxane | CAS Common Chemistry |
| Canonical SMILES | O1COCOC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BGJSXRVXTHVRSN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64 °C | CAS Common Chemistry |
| Name | 1,3,5-Trioxane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | -0.07769999999999999 | RDKit |
| -0.0777 | RDKit | |
| Molar Refractivity | 17.855999999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 90.031694052 g/mol | RDKit |
| Boiling Point | 114.5 °C @ 759 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 90.08 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6O3.
