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Molecule
Acetic Acid, 2-(2-Chloroethoxy)-, Ethyl Ester
CAS: 17229-14-0 · C6H11ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17229-14-0
- Molecular Formula
- C6H11ClO3
- Molecular Mass
- 166.60 g/mol
Identifiers
CAS Registry Number
17229-14-0
SMILES
CCOC(=O)COCCCl
InChI Key
CVYKQPLWSDHSSV-UHFFFAOYSA-N
InChI
InChI=1S/C6H11ClO3/c1-2-10-6(8)5-9-4-3-7/h2-5H2,1H3
Names and Synonyms
- Acetic Acid, 2-(2-Chloroethoxy)-, Ethyl Ester Synonym
- Acetic acid, 2-(2-chloroethoxy)-, ethyl ester Synonym
- Acetic acid, (2-chloroethoxy)-, ethyl ester Synonym
- 1-Chloro-2-(ethoxycarbonylmethoxy)ethane Synonym
- Ethyl 2-chloroethoxyacetate Synonym
- (2-Chloroethoxy)acetic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.60 g/mol | CAS Common Chemistry |
| 166.60399999999998 g/mol | RDKit | |
| 166.604 g/mol | RDKit | |
| 166.601 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 166.039671892 g/mol | RDKit |
| Boiling Point | 79-81 °C @ 10 Torr | CAS Common Chemistry |
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 = 166.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11ClO3.
