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Molecule
Dichloroacetaldehyde Diethyl Acetal
CAS: 619-33-0 · C6H12Cl2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 619-33-0
- Molecular Formula
- C6H12Cl2O2
- Molecular Mass
- 187.07 g/mol
Identifiers
CAS Registry Number
619-33-0
SMILES
CCOC(OCC)C(Cl)Cl
InChI Key
CDHLQZJRWKQATP-UHFFFAOYSA-N
InChI
InChI=1S/C6H12Cl2O2/c1-3-9-6(5(7)8)10-4-2/h5-6H,3-4H2,1-2H3
Names and Synonyms
- Dichloroacetaldehyde Diethyl Acetal Synonym
- Ethane, 1,1-dichloro-2,2-diethoxy- Synonym
- Acetaldehyde, dichloro-, diethyl acetal Synonym
- 1,1-Dichloro-2,2-diethoxyethane Synonym
- Dichloroacetaldehyde diethyl acetal Synonym
- 2,2-Dichloro-1,1-diethoxyethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.07 g/mol | CAS Common Chemistry |
| 187.066 g/mol | RDKit | |
| 187.06 g/mol | chempirical lib | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.157 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 183.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClC(Cl)C(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12Cl2O2/c1-3-9-6(5(7)8)10-4-2/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CDHLQZJRWKQATP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dichloroacetaldehyde diethyl acetal | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.1892000000000005 | RDKit |
| 2.1892 | RDKit | |
| Molar Refractivity | 42.53400000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 186.021434984 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 187.07 g/mol; density = 1.160 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12Cl2O2.
