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Molecule
2-Chloro-1,1-Diethoxyethane
CAS: 621-62-5 · C6H13ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 621-62-5
- Molecular Formula
- C6H13ClO2
- Molecular Mass
- 152.62 g/mol
Identifiers
CAS Registry Number
621-62-5
SMILES
CCOC(CCl)OCC
InChI Key
OVXJWSYBABKZMD-UHFFFAOYSA-N
InChI
InChI=1S/C6H13ClO2/c1-3-8-6(5-7)9-4-2/h6H,3-5H2,1-2H3
Names and Synonyms
- 2-Chloro-1,1-Diethoxyethane Synonym
- Ethane, 2-chloro-1,1-diethoxy- Synonym
- Acetaldehyde, chloro-, diethyl acetal Synonym
- 2-Chloro-1,1-diethoxyethane Synonym
- Monochloroacetaldehyde diethyl acetal Synonym
- Diethoxyethyl chloride Synonym
- 2-Chloroacetaldehyde diethyl acetal Synonym
- 1-Chloro-2,2-diethoxyethane Synonym
- Chloroacetaldehyde diethyl acetal Synonym
- Chloroethanal diethyl acetal Synonym
- NSC 8436 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.62 g/mol | CAS Common Chemistry |
| 152.621 g/mol | RDKit | |
| 152.618 g/mol | chempirical lib | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0172 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 157.4 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H13ClO2/c1-3-8-6(5-7)9-4-2/h6H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OVXJWSYBABKZMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-1,1-diethoxyethane | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.6243 | RDKit |
| Molar Refractivity | 37.76 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 152.060407336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 152.62 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13ClO2.
