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Ethyl Isovalerate
CAS: 108-64-5 | C7H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-64-5
Molecular Formula:
C7H14O2
Molecular Mass:
130.19 g/mol
Names and Synonyms:
Ethyl Isovalerate
Butanoic acid, 3-methyl-, ethyl ester
Isovaleric acid, ethyl ester
Ethyl isovalerate
Ethyl 3-methylbutyrate
Ethyl 3-methylbutanoate
Ethyl isopentanoate
3-Methylbutyric acid ethyl ester
Isopentanoic acid ethyl ester
3-Methylbutanoic acid ethyl ester
NSC 8869
Identifiers:
SMILES:
CCOC(=O)CC(C)C
InChI:
InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
Key Properties
Boiling Point
135 °C
CAS Common Chemistry
Melting Point
-99.3 °C
CAS Common Chemistry
Density
0.89 g/cm³
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 |
| 130.18699999999998 g/mol | RDKit | |
| 130.099379688 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.88540 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_isovalerate | CAS Common Chemistry |
| Boiling Point | 135 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PPXUHEORWJQRHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -99.3 °C | CAS Common Chemistry |
| Name | Ethyl isovalerate | 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 |
