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Propyl Isobutyrate
CAS: 644-49-5 | C7H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
644-49-5
Molecular Formula:
C7H14O2
Molecular Mass:
130.19 g/mol
Names and Synonyms:
Propyl Isobutyrate
Propanoic acid, 2-methyl-, propyl ester
Isobutyric acid, propyl ester
Propyl isobutyrate
Propyl 2-methylpropanoate
n-Propyl isobutyrate
NSC 406702
Identifiers:
SMILES:
CCCOC(=O)C(C)C
InChI:
InChI=1S/C7H14O2/c1-4-5-9-7(8)6(2)3/h6H,4-5H2,1-3H3
Key Properties
Boiling Point
135.4 °C
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 | 130.19 g/mol | CAS Common Chemistry |
| 130.18699999999995 g/mol | RDKit | |
| 130.099379688 g/mol | RDKit | |
| Boiling Point | 135.4 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O2/c1-4-5-9-7(8)6(2)3/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AZFUASHXSOTBNU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propyl isobutyrate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.5956000000000001 | RDKit |
| Molar Refractivity | 36.087999999999994 | RDKit |
