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Acetic Acid, 2-(2-Chloroethoxy)-, Ethyl Ester
CAS: 17229-14-0 | C6H11ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17229-14-0
Molecular Formula:
C6H11ClO3
Molecular Mass:
166.60 g/mol
Names and Synonyms:
Acetic Acid, 2-(2-Chloroethoxy)-, Ethyl Ester
Acetic acid, 2-(2-chloroethoxy)-, ethyl ester
Acetic acid, (2-chloroethoxy)-, ethyl ester
1-Chloro-2-(ethoxycarbonylmethoxy)ethane
Ethyl 2-chloroethoxyacetate
(2-Chloroethoxy)acetic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)COCCCl
InChI:
InChI=1S/C6H11ClO3/c1-2-10-6(8)5-9-4-3-7/h2-5H2,1H3
Key Properties
Boiling Point
79-81 °C @ Press: 10 Torr
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 | 166.60 g/mol | CAS Common Chemistry |
| 166.60399999999998 g/mol | RDKit | |
| 166.039671892 g/mol | RDKit | |
| Boiling Point | 79-81 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)COCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C6H11ClO3/c1-2-10-6(8)5-9-4-3-7/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CVYKQPLWSDHSSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetic acid, 2-(2-chloroethoxy)-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 0.8049 | RDKit |
| Molar Refractivity | 38.172000000000004 | RDKit |
