Back to Search
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
Names and Synonyms:
3-Chloro-1,1-Diethoxypropane
Propane, 3-chloro-1,1-diethoxy-
Propionaldehyde, 3-chloro-, diethyl acetal
3-Chloro-1,1-diethoxypropane
3-Chloropropionaldehyde diethyl acetal
β-Chloropropanal diethyl acetal
3-Chloropropanal diethyl acetal
β-Chloropropionaldehyde diethyl acetal
1-Chloro-3,3-diethoxypropane
3,3-Diethoxypropyl chloride
NSC 60136
3-Chloroprionaldehyde diethyl acetal
Identifiers:
SMILES:
CCOC(CCCl)OCC
InChI:
InChI=1S/C7H15ClO2/c1-3-9-7(5-6-8)10-4-2/h7H,3-6H2,1-2H3
Key Properties
Boiling Point
74 °C @ Press: 20 Torr
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 | 166.65 g/mol | CAS Common Chemistry |
| 166.648 g/mol | RDKit | |
| 166.0760574 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.991 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 74 °C @ Press: 20 Torr | 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 | RDKit |
