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2-Ethylhexyl Chloroformate
CAS: 24468-13-1 | C9H17ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24468-13-1
Molecular Formula:
C9H17ClO2
Molecular Mass:
192.69 g/mol
Names and Synonyms:
2-Ethylhexyl Chloroformate
Carbonochloridic acid, 2-ethylhexyl ester
Formic acid, chloro-, 2-ethylhexyl ester
Chloroformic acid 2-ethylhexyl ester
2-Ethylhexyl chloroformate
2-Ethylhexyl chlorocarbonate
2-Ethylhexyl carbonochloridate
Identifiers:
SMILES:
CCCCC(CC)COC(=O)Cl
InChI:
InChI=1S/C9H17ClO2/c1-3-5-6-8(4-2)7-12-9(10)11/h8H,3-7H2,1-2H3
Key Properties
Boiling Point
207 °C
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 | 192.69 g/mol | CAS Common Chemistry |
| 192.68599999999998 g/mol | RDKit | |
| 192.091707464 g/mol | RDKit | |
| Boiling Point | 207 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)OCC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H17ClO2/c1-3-5-6-8(4-2)7-12-9(10)11/h8H,3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RTGLJCSUKOLTEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethylhexyl chloroformate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.5782000000000025 | RDKit |
| Molar Refractivity | 50.50700000000003 | RDKit |
