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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 Mass:
90.08 g/mol
Names and Synonyms:
1,3,5-Trioxane
NSC 26347
1,3,5-Trioxane
T 0505
s-Trioxane
Trioxane
Triformol
Trioxan
sym-Trioxane
Trioxymethylene
Formaldehyde, trimer
Identifiers:
SMILES:
C1OCOCO1
InChI:
InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2
Key Properties
Boiling Point
114.5 °C @ Press: 759 Torr
CAS Common Chemistry
Melting Point
64 °C
CAS Common Chemistry
Density
1.17 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 | 90.08 g/mol | CAS Common Chemistry |
| 90.078 g/mol | RDKit | |
| 90.031694052 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.17 g/cm3 @ Temp: 65 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3,5-Trioxane | CAS Common Chemistry |
| Boiling Point | 114.5 °C @ Press: 759 Torr | 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 |
| Molar Refractivity | 17.855999999999998 | RDKit |
