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1-Chloroethyl 1-Methylethyl Carbonate
CAS: 98298-66-9 | C6H11ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98298-66-9
Molecular Formula:
C6H11ClO3
Molecular Mass:
166.60 g/mol
Names and Synonyms:
1-Chloroethyl 1-Methylethyl Carbonate
Carbonic acid, 1-chloroethyl 1-methylethyl ester
1-Chloroethyl 1-methylethyl carbonate
1-Chloroethyl isopropyl carbonate
α-Chloroethyl isopropyl carbonate
Isopropyl 1-chloroethyl carbonate
1-(Isopropyloxycarbonyloxy)ethyl chloride
Carbonic acid 1-chloroethyl isopropyl ester
Identifiers:
SMILES:
CC(C)OC(=O)OC(C)Cl
InChI:
InChI=1S/C6H11ClO3/c1-4(2)9-6(8)10-5(3)7/h4-5H,1-3H3
Key Properties
Boiling Point
92-94 °C @ Press: 55 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 | 92-94 °C @ Press: 55 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(Cl)C)OC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11ClO3/c1-4(2)9-6(8)10-5(3)7/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XPTPAIJDVFQPJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloroethyl 1-methylethyl carbonate | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.1328000000000005 | RDKit |
| Molar Refractivity | 38.017 | RDKit |
