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Molecule
Isobutyl Propionate
CAS: 540-42-1 · C7H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 540-42-1
- Molecular Formula
- C7H14O2
- Molecular Mass
- 130.19 g/mol
Identifiers
CAS Registry Number
540-42-1
SMILES
CCC(=O)OCC(C)C
InChI Key
FZXRXKLUIMKDEL-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O2/c1-4-7(8)9-5-6(2)3/h6H,4-5H2,1-3H3
Names and Synonyms
- Isobutyl Propionate Common Name
- Propanoic acid, 2-methylpropyl ester Synonym
- Propionic acid, isobutyl ester Synonym
- Isobutyl propionate Synonym
- 2-Methylpropyl propionate Synonym
- Isobutyl propanoate Synonym
- 2-Methylpropyl propanoate Synonym
- NSC 8450 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.19 g/mol | CAS Common Chemistry |
| 130.18699999999998 g/mol | RDKit | |
| 130.187 g/mol | RDKit | |
| Boiling Point | 137 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(C)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O2/c1-4-7(8)9-5-6(2)3/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FZXRXKLUIMKDEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -71.4 °C | CAS Common Chemistry |
| Name | Isobutyl propionate | 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
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5
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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.
