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1-Chloroethyl Cyclohexyl Carbonate
CAS: 99464-83-2 | C9H15ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99464-83-2
Molecular Formula:
C9H15ClO3
Molecular Mass:
206.67 g/mol
Names and Synonyms:
1-Chloroethyl Cyclohexyl Carbonate
Carbonic acid, 1-chloroethyl cyclohexyl ester
1-Chloroethyl cyclohexyl carbonate
Cyclohexyl 1-chloroethyl carbonate
1-(Cyclohexyloxycarbonyloxy)ethyl chloride
1-[[(Cyclohexyloxy)carbonyl]oxy]-1-chloroethane
Carbonic acid 1-chloroethyl ester cyclohexyl ester
Cilexetil chloride
Identifiers:
SMILES:
CC(Cl)OC(=O)OC1CCCCC1
InChI:
InChI=1S/C9H15ClO3/c1-7(10)12-9(11)13-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3
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 | 206.67 g/mol | CAS Common Chemistry |
| 206.66899999999993 g/mol | RDKit | |
| 206.07097202 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(Cl)C)OC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H15ClO3/c1-7(10)12-9(11)13-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ONZWFHWHTYZZLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloroethyl cyclohexyl carbonate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.057100000000002 | RDKit |
| Molar Refractivity | 49.75400000000003 | RDKit |
