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2-Ethylbutyryl Chloride
CAS: 2736-40-5 | C6H11ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2736-40-5
Molecular Formula:
C6H11ClO
Molecular Weight:
134.606 g/mol
Names and Synonyms:
2-Ethylbutyryl Chloride
NSC 8757
α-Ethylbutyryl chloride
Diethylacetyl chloride
2-Ethylbutyryl chloride
2-Ethylbutanoyl chloride
Butyryl chloride, 2-ethyl-
Butanoyl chloride, 2-ethyl-
Identifiers:
SMILES:
CCC(CC)C(=O)Cl
InChI:
InChI=1S/C6H11ClO/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.606 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.049842652 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.1879999999999997 | RDKit |
| molecular_mass | 134.61 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database |
| cas-boiling-point | 140 °C None | Legacy Database |
| cas-canonical-smile | O=C(Cl)C(CC)CC None | Legacy Database |
| cas-density | 0.957 g/cm3 @ Temp: 29 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H11ClO/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SMUKODJVMQOSAB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Ethylbutyryl chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.931999999999995 | RDKit |
