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Molecule
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
Identifiers
CAS Registry Number
17462-58-7
SMILES
CCC(C)OC(=O)Cl
InChI Key
YSMHTFWPDRJCMN-UHFFFAOYSA-N
InChI
InChI=1S/C5H9ClO2/c1-3-4(2)8-5(6)7/h4H,3H2,1-2H3
Names and Synonyms
- 1-Methylpropyl Carbonochloridate Synonym
- Carbonochloridic acid, 1-methylpropyl ester Synonym
- Formic acid, chloro-, sec-butyl ester Synonym
- 1-Methylpropyl carbonochloridate Synonym
- sec-Butyl chloroformate Synonym
- Chloroformic acid sec-butyl ester Synonym
- But-2-yl chloroformate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.58 g/mol | CAS Common Chemistry |
| 136.57799999999997 g/mol | RDKit | |
| 136.578 g/mol | RDKit | |
| 136.575 g/mol | chempirical lib | |
| 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 |
| 2.1603 | RDKit | |
| Molar Refractivity | 32.08699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 136.029107208 g/mol | RDKit |
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
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.
External Resources
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MW = 136.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9ClO2.
