Back to Search
Molecule
Ethyl Pentanoate
CAS: 539-82-2 · C7H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 539-82-2
- Molecular Formula
- C7H14O2
- Molecular Mass
- 130.19 g/mol
Identifiers
CAS Registry Number
539-82-2
SMILES
CCCCC(=O)OCC
InChI Key
ICMAFTSLXCXHRK-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3
Names and Synonyms
- Ethyl Pentanoate Synonym
- Pentanoic acid, ethyl ester Synonym
- Valeric acid, ethyl ester Synonym
- Ethyl valerate Synonym
- Ethyl n-valerate Synonym
- Ethyl pentanoate Synonym
- Ethyl n-pentanoate Synonym
- NSC 8868 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 |
| 0.87433 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_pentanoate | CAS Common Chemistry |
| Boiling Point | 146.1 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ICMAFTSLXCXHRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -91.2 °C | CAS Common Chemistry |
| Name | Ethyl valerate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.7397 | RDKit |
| Molar Refractivity | 36.157999999999994 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
Convert
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.
