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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 Mass:
132.16 g/mol
Names and Synonyms:
Paraldehyde
1,3,5-Trioxane, 2,4,6-trimethyl-
s-Trioxane, 2,4,6-trimethyl-
2,4,6-Trimethyl-1,3,5-trioxane
Paraacetaldehyde
Paracetaldehyde
Paraldehyde
PCHO
s-Trimethyltrioxymethylene
2,4,6-Trimethyl-s-trioxane
1,3,5-Trimethyl-2,4,6-trioxane
Elaldehyde
Paral
2,4,6-Trimethyl-1,3,5-trioxacyclohexane
Acetaldehyde, trimer
NSC 9799
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
Key Properties
Boiling Point
124.5 °C
CAS Common Chemistry
Melting Point
12.6 °C
CAS Common Chemistry
Density
0.99 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 | 132.16 g/mol | CAS Common Chemistry |
| 132.159 g/mol | RDKit | |
| 132.078644244 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9923 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Paraldehyde | CAS Common Chemistry |
| Boiling Point | 124.5 °C | CAS Common Chemistry |
| Canonical SMILES | O1C(OC(OC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SQYNKIJPMDEDEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 12.6 °C | CAS Common Chemistry |
| Name | Paraldehyde | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.0877999999999999 | RDKit |
| Molar Refractivity | 31.640999999999984 | RDKit |
