Back to Search
Isopropyl Acetoacetate
CAS: 542-08-5 | C7H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
542-08-5
Molecular Formula:
C7H12O3
Molecular Mass:
144.17 g/mol
Names and Synonyms:
Isopropyl Acetoacetate
Butanoic acid, 3-oxo-, 1-methylethyl ester
Acetoacetic acid, isopropyl ester
Isopropyl acetoacetate
Isopropyl 3-oxobutanoate
Isopropyl 3-oxobutyrate
3-Oxobutanoic acid 1-methylethyl ester
3-Oxobutanoic acid isopropyl ester
Identifiers:
SMILES:
CC(=O)CC(=O)OC(C)C
InChI:
InChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3
Key Properties
Boiling Point
186 °C
CAS Common Chemistry
Melting Point
-27.3 °C
CAS Common Chemistry
Density
0.98 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 | 144.17 g/mol | CAS Common Chemistry |
| 144.16999999999996 g/mol | RDKit | |
| 144.078644244 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9835 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 186 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)C)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GVIIRWAJDFKJMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -27.3 °C | CAS Common Chemistry |
| Name | Isopropyl acetoacetate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 0.9171 | RDKit |
| Molar Refractivity | 36.525999999999996 | RDKit |
