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Molecule
2-(Acetyloxy)-2-Methylpropanoyl Chloride
CAS: 40635-66-3 · C6H9ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40635-66-3
- Molecular Formula
- C6H9ClO3
- Molecular Mass
- 164.59 g/mol
Identifiers
CAS Registry Number
40635-66-3
SMILES
CC(=O)OC(C)(C)C(=O)Cl
InChI Key
RBTCRFLJLUNCLL-UHFFFAOYSA-N
InChI
InChI=1S/C6H9ClO3/c1-4(8)10-6(2,3)5(7)9/h1-3H3
Names and Synonyms
- 2-(Acetyloxy)-2-Methylpropanoyl Chloride Systematic Name
- Propanoyl chloride, 2-(acetyloxy)-2-methyl- Synonym
- Lactoyl chloride, 2-methyl-, acetate Synonym
- 2-(Acetyloxy)-2-methylpropanoyl chloride Synonym
- 2-Acetoxyisobutyryl chloride Synonym
- 2-Acetoxy-2-methylpropionyl chloride Synonym
- α-Acetoxyisobutyryl chloride Synonym
- 1-Chlorocarbonyl-1-methylethyl acetate Synonym
- Acetic acid 1-chlorocarbonyl-1-methylethyl ester Synonym
- 2-Chloro-1,1-dimethyl-2-oxoethyl acetate Synonym
- 2-Acetoxyisobutyroyl chloride Synonym
- Acetic acid 2-chloro-1,1-dimethyl-2-oxoethyl ester Synonym
- 1-Chloro-2-methyl-1-oxopropan-2-yl acetate Synonym
- 2-Acetoxy-2-methylpropanoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.59 g/mol | CAS Common Chemistry |
| 164.588 g/mol | RDKit | |
| 164.585 g/mol | chempirical lib | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1498 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC(C(=O)Cl)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9ClO3/c1-4(8)10-6(2,3)5(7)9/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RBTCRFLJLUNCLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Acetyloxy)-2-methylpropanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.0935 | RDKit |
| Molar Refractivity | 36.705000000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 164.024021828 g/mol | RDKit |
| Boiling Point | 60-65 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 164.59 g/mol; density = 1.150 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9ClO3.
