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Molecule
Ethyl 2-Methylbutanoate
CAS: 7452-79-1 · C7H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7452-79-1
- Molecular Formula
- C7H14O2
- Molecular Mass
- 130.19 g/mol
Identifiers
CAS Registry Number
7452-79-1
SMILES
CCOC(=O)C(C)CC
InChI Key
HCRBXQFHJMCTLF-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3
Names and Synonyms
- Ethyl 2-Methylbutanoate Common Name
- Butanoic acid, 2-methyl-, ethyl ester Synonym
- Butyric acid, 2-methyl-, ethyl ester Synonym
- Ethyl 2-methylbutyrate Synonym
- Ethyl α-methylbutyrate Synonym
- Ethyl 2-methylbutanoate Synonym
- 2-Methylbutyric acid ethyl ester Synonym
- NSC 1103 Synonym
- 2-Methylbutanoic acid ethyl ester Synonym
- (±)-Ethyl 2-methylbutanoate 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 | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8687 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 133.1 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HCRBXQFHJMCTLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-methylbutanoate | 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
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 130.19 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O2.
