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Molecule
Propyl Isobutyrate
CAS: 644-49-5 · C7H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 644-49-5
- Molecular Formula
- C7H14O2
- Molecular Mass
- 130.19 g/mol
Identifiers
CAS Registry Number
644-49-5
SMILES
CCCOC(=O)C(C)C
InChI Key
AZFUASHXSOTBNU-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O2/c1-4-5-9-7(8)6(2)3/h6H,4-5H2,1-3H3
Names and Synonyms
- Propyl Isobutyrate Common Name
- Propanoic acid, 2-methyl-, propyl ester Synonym
- Isobutyric acid, propyl ester Synonym
- Propyl isobutyrate Synonym
- Propyl 2-methylpropanoate Synonym
- n-Propyl isobutyrate Synonym
- NSC 406702 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.19 g/mol | CAS Common Chemistry |
| 130.18699999999995 g/mol | RDKit | |
| 130.187 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 |
| 1.5956 | RDKit | |
| Molar Refractivity | 36.087999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 130.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 130.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O2.
