Back to Search
1,3,5-Trioxane
CAS: 110-88-3 | C3H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-88-3
Molecular Formula:
C3H6O3
Molecular Weight:
90.078 g/mol
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
Identifiers:
SMILES:
C1OCOCO1
InChI:
InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Failed to fetch
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 90.078 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 90.031694052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 27.69 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.07769999999999999 | RDKit |
| molecular_mass | 90.08 g/mol | Legacy Database |
| density | 1.17 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,3,5-Trioxane None | Legacy Database |
| cas-boiling-point | 114.5 °C @ Press: 759 Torr None | Legacy Database |
| cas-canonical-smile | O1COCOC1 None | Legacy Database |
| cas-density | 1.17 g/cm3 @ Temp: 65 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=BGJSXRVXTHVRSN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 64 °C None | Legacy Database |
| cas-name | 1,3,5-Trioxane None | Legacy Database |
| wikipedia-name | 1,3,5-Trioxane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.855999999999998 | RDKit |