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Molecule
3,3-Dimethylbutanoyl Chloride
CAS: 7065-46-5 · C6H11ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7065-46-5
- Molecular Formula
- C6H11ClO
- Molecular Mass
- 134.61 g/mol
Identifiers
CAS Registry Number
7065-46-5
SMILES
CC(C)(C)CC(=O)Cl
InChI Key
BUTKIHRNYUEGKB-UHFFFAOYSA-N
InChI
InChI=1S/C6H11ClO/c1-6(2,3)4-5(7)8/h4H2,1-3H3
Names and Synonyms
- 3,3-Dimethylbutanoyl Chloride Systematic Name
- Butanoyl chloride, 3,3-dimethyl- Synonym
- Butyryl chloride, 3,3-dimethyl- Synonym
- 3,3-Dimethylbutanoyl chloride Synonym
- tert-Butylacetyl chloride Synonym
- 3,3-Dimethylbutyryl chloride Synonym
- 3,3-Dimethylbutyric acid chloride Synonym
- 3,3-Dimethylbutanoic acid chloride Synonym
- Tert-butylacetyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.61 g/mol | CAS Common Chemistry |
| 134.606 g/mol | RDKit | |
| 134.603 g/mol | chempirical lib | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.964 g/cm3 @ 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 |
| 2.188 | RDKit | |
| Molar Refractivity | 34.931999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 134.049842652 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 134.61 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11ClO.
