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Paraldehyde
CAS: 123-63-7 | C6H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-63-7
Molecular Formula:
C6H12O3
Molecular Weight:
132.159 g/mol
Names and Synonyms:
Paraldehyde
NSC 9799
Acetaldehyde, trimer
2,4,6-Trimethyl-1,3,5-trioxacyclohexane
Paral
Elaldehyde
1,3,5-Trimethyl-2,4,6-trioxane
2,4,6-Trimethyl-s-trioxane
s-Trimethyltrioxymethylene
PCHO
Paraldehyde
Paracetaldehyde
Paraacetaldehyde
2,4,6-Trimethyl-1,3,5-trioxane
s-Trioxane, 2,4,6-trimethyl-
1,3,5-Trioxane, 2,4,6-trimethyl-
Identifiers:
SMILES:
CC1OC(C)OC(C)O1
InChI:
InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 132.16 g/mol | Legacy Database |
| density | 0.99 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Paraldehyde None | Legacy Database |
| cas-boiling-point | 124.5 °C None | Legacy Database |
| cas-canonical-smile | O1C(OC(OC1C)C)C None | Legacy Database |
| cas-density | 0.9923 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SQYNKIJPMDEDEG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 12.6 °C None | Legacy Database |
| cas-name | Paraldehyde None | Legacy Database |
| wikipedia-name | Paraldehyde None | Legacy Database |
| LogP | 1.0877999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.159 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.078644244 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.640999999999984 | RDKit |
