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3,3-Dimethylbutanoyl Chloride
CAS: 7065-46-5 | C6H11ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7065-46-5
Molecular Formula:
C6H11ClO
Molecular Mass:
134.61 g/mol
Names and Synonyms:
3,3-Dimethylbutanoyl Chloride
Butanoyl chloride, 3,3-dimethyl-
Butyryl chloride, 3,3-dimethyl-
3,3-Dimethylbutanoyl chloride
tert-Butylacetyl chloride
3,3-Dimethylbutyryl chloride
3,3-Dimethylbutyric acid chloride
3,3-Dimethylbutanoic acid chloride
Tert-butylacetyl chloride
Identifiers:
SMILES:
CC(C)(C)CC(=O)Cl
InChI:
InChI=1S/C6H11ClO/c1-6(2,3)4-5(7)8/h4H2,1-3H3
Key Properties
Boiling Point
130 °C
CAS Common Chemistry
Density
0.96 g/cm³
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 | 134.61 g/mol | CAS Common Chemistry |
| 134.606 g/mol | RDKit | |
| 134.049842652 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.964 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 130 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11ClO/c1-6(2,3)4-5(7)8/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BUTKIHRNYUEGKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3-Dimethylbutanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.1879999999999997 | RDKit |
| Molar Refractivity | 34.931999999999995 | RDKit |
