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1-Methylpropyl Carbonochloridate
CAS: 17462-58-7 | C5H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17462-58-7
Molecular Formula:
C5H9ClO2
Molecular Mass:
136.58 g/mol
Names and Synonyms:
1-Methylpropyl Carbonochloridate
Carbonochloridic acid, 1-methylpropyl ester
Formic acid, chloro-, sec-butyl ester
1-Methylpropyl carbonochloridate
sec-Butyl chloroformate
Chloroformic acid sec-butyl ester
But-2-yl chloroformate
Identifiers:
SMILES:
CCC(C)OC(=O)Cl
InChI:
InChI=1S/C5H9ClO2/c1-3-4(2)8-5(6)7/h4H,3H2,1-2H3
Key Properties
Boiling Point
126 °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 | 136.58 g/mol | CAS Common Chemistry |
| 136.57799999999997 g/mol | RDKit | |
| 136.029107208 g/mol | RDKit | |
| Boiling Point | 126 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)OC(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H9ClO2/c1-3-4(2)8-5(6)7/h4H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YSMHTFWPDRJCMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methylpropyl carbonochloridate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.1603000000000003 | RDKit |
| Molar Refractivity | 32.08699999999999 | RDKit |
