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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 Weight:
144.16999999999996 g/mol
Names and Synonyms:
Isopropyl Acetoacetate
3-Oxobutanoic acid isopropyl ester
3-Oxobutanoic acid 1-methylethyl ester
Isopropyl 3-oxobutyrate
Isopropyl 3-oxobutanoate
Isopropyl acetoacetate
Acetoacetic acid, isopropyl ester
Butanoic acid, 3-oxo-, 1-methylethyl 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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.16999999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.078644244 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9171 | RDKit |
| molecular_mass | 144.17 g/mol | Legacy Database |
| density | 0.98 g/cm³ | Legacy Database |
| cas-boiling-point | 186 °C None | Legacy Database |
| cas-canonical-smile | O=C(OC(C)C)CC(=O)C None | Legacy Database |
| cas-density | 0.9835 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GVIIRWAJDFKJMJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -27.3 °C None | Legacy Database |
| cas-name | Isopropyl acetoacetate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.525999999999996 | RDKit |
