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Molecule
3-Chloro-1,1-Diethoxypropane
CAS: 35573-93-4 · C7H15ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 35573-93-4
- Molecular Formula
- C7H15ClO2
- Molecular Mass
- 166.65 g/mol
Identifiers
CAS Registry Number
35573-93-4
SMILES
CCOC(CCCl)OCC
InChI Key
NXHONHDWVLPPCS-UHFFFAOYSA-N
InChI
InChI=1S/C7H15ClO2/c1-3-9-7(5-6-8)10-4-2/h7H,3-6H2,1-2H3
Names and Synonyms
- 3-Chloro-1,1-Diethoxypropane Systematic Name
- Propane, 3-chloro-1,1-diethoxy- Synonym
- Propionaldehyde, 3-chloro-, diethyl acetal Synonym
- 3-Chloro-1,1-diethoxypropane Synonym
- 3-Chloropropionaldehyde diethyl acetal Synonym
- β-Chloropropanal diethyl acetal Synonym
- 3-Chloropropanal diethyl acetal Synonym
- β-Chloropropionaldehyde diethyl acetal Synonym
- 1-Chloro-3,3-diethoxypropane Synonym
- 3,3-Diethoxypropyl chloride Synonym
- NSC 60136 Synonym
- 3-Chloroprionaldehyde diethyl acetal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.65 g/mol | CAS Common Chemistry |
| 166.648 g/mol | RDKit | |
| 166.645 g/mol | chempirical lib | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.991 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | ClCCC(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H15ClO2/c1-3-9-7(5-6-8)10-4-2/h7H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NXHONHDWVLPPCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-1,1-diethoxypropane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.0144 | RDKit |
| Molar Refractivity | 42.37700000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 166.0760574 g/mol | RDKit |
| Boiling Point | 74 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 166.65 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
