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Molecule
Paraldehyde
CAS: 123-63-7 · C6H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 123-63-7
- Molecular Formula
- C6H12O3
- Molecular Mass
- 132.16 g/mol
Identifiers
CAS Registry Number
123-63-7
SMILES
CC1OC(C)OC(C)O1
InChI Key
SQYNKIJPMDEDEG-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3
Names and Synonyms
- Paraldehyde Common Name
- 1,3,5-Trioxane, 2,4,6-trimethyl- Synonym
- s-Trioxane, 2,4,6-trimethyl- Synonym
- 2,4,6-Trimethyl-1,3,5-trioxane Synonym
- Paraacetaldehyde Synonym
- Paracetaldehyde Synonym
- Paraldehyde Synonym
- PCHO Synonym
- s-Trimethyltrioxymethylene Synonym
- 2,4,6-Trimethyl-s-trioxane Synonym
- 1,3,5-Trimethyl-2,4,6-trioxane Synonym
- Elaldehyde Synonym
- Paral Synonym
- 2,4,6-Trimethyl-1,3,5-trioxacyclohexane Synonym
- Acetaldehyde, trimer Synonym
- NSC 9799 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Paraldehyde | CAS Common Chemistry |
| Molecular Mass | 132.16 g/mol | CAS Common Chemistry |
| 132.159 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9923 g/cm3 @ 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 |
| 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 |
| 1.0878 | RDKit | |
| Molar Refractivity | 31.640999999999984 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 132.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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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MW = 132.16 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O3.
