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Molecule
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
Identifiers
CAS Registry Number
98298-66-9
SMILES
CC(C)OC(=O)OC(C)Cl
InChI Key
XPTPAIJDVFQPJT-UHFFFAOYSA-N
InChI
InChI=1S/C6H11ClO3/c1-4(2)9-6(8)10-5(3)7/h4-5H,1-3H3
Names and Synonyms
- 1-Chloroethyl 1-Methylethyl Carbonate Systematic Name
- Carbonic acid, 1-chloroethyl 1-methylethyl ester Synonym
- 1-Chloroethyl 1-methylethyl carbonate Synonym
- 1-Chloroethyl isopropyl carbonate Synonym
- α-Chloroethyl isopropyl carbonate Synonym
- Isopropyl 1-chloroethyl carbonate Synonym
- 1-(Isopropyloxycarbonyloxy)ethyl chloride Synonym
- Carbonic acid 1-chloroethyl isopropyl 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(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 |
| 2.1328 | RDKit | |
| 1.98 | chempirical lib | |
| Molar Refractivity | 38.017 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 | 92-94 °C @ 55 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
