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Isopropyl Isobutyrate
CAS: 617-50-5 | C7H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
617-50-5
Molecular Formula:
C7H14O2
Molecular Weight:
130.18699999999998 g/mol
Names and Synonyms:
Isopropyl Isobutyrate
Propanoic acid, 2-methyl-, 1-methylethyl ester
Isobutyric acid, isopropyl ester
Isopropyl isobutyrate
Isopropyl 2-methylpropanoate
2-Methylpropanoic acid 2-propyl ester
Identifiers:
SMILES:
CC(C)OC(=O)C(C)C
InChI:
InChI=1S/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-boiling-point | 120.7 °C None | Legacy Database |
| cas-canonical-smile | O=C(OC(C)C)C(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WVRPFQGZHKZCEB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Isopropyl isobutyrate None | Legacy Database |
| LogP | 1.5939999999999999 | RDKit |
| molecular_mass | 130.19 g/mol | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.18699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.099379688 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.065999999999995 | RDKit |
