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2-(Acetyloxy)-2-Methylpropanoyl Chloride
CAS: 40635-66-3 | C6H9ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40635-66-3
Molecular Formula:
C6H9ClO3
Molecular Mass:
164.59 g/mol
Names and Synonyms:
2-(Acetyloxy)-2-Methylpropanoyl Chloride
Propanoyl chloride, 2-(acetyloxy)-2-methyl-
Lactoyl chloride, 2-methyl-, acetate
2-(Acetyloxy)-2-methylpropanoyl chloride
2-Acetoxyisobutyryl chloride
2-Acetoxy-2-methylpropionyl chloride
α-Acetoxyisobutyryl chloride
1-Chlorocarbonyl-1-methylethyl acetate
Acetic acid 1-chlorocarbonyl-1-methylethyl ester
2-Chloro-1,1-dimethyl-2-oxoethyl acetate
2-Acetoxyisobutyroyl chloride
Acetic acid 2-chloro-1,1-dimethyl-2-oxoethyl ester
1-Chloro-2-methyl-1-oxopropan-2-yl acetate
2-Acetoxy-2-methylpropanoyl chloride
Identifiers:
SMILES:
CC(=O)OC(C)(C)C(=O)Cl
InChI:
InChI=1S/C6H9ClO3/c1-4(8)10-6(2,3)5(7)9/h1-3H3
Key Properties
Boiling Point
60-65 °C @ Press: 9 Torr
CAS Common Chemistry
Density
1.15 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 | 164.59 g/mol | CAS Common Chemistry |
| 164.588 g/mol | RDKit | |
| 164.024021828 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1498 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 60-65 °C @ Press: 9 Torr | 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 |
| LogP | 1.0935 | RDKit |
| Molar Refractivity | 36.705000000000005 | RDKit |
