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Ethyl 2-Pentynoate
CAS: 55314-57-3 | C7H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55314-57-3
Molecular Formula:
C7H10O2
Molecular Mass:
126.15 g/mol
Names and Synonyms:
Ethyl 2-Pentynoate
2-Pentynoic acid, ethyl ester
Ethyl 2-pentynoate
NSC 190964
Ethyl 3-ethyl-2-propynoate
Identifiers:
SMILES:
CCC#CC(=O)OCC
InChI:
InChI=1S/C7H10O2/c1-3-5-6-7(8)9-4-2/h3-4H2,1-2H3
Key Properties
Boiling Point
64-66 °C @ Press: 9 Torr
CAS Common Chemistry
Density
0.95 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 | 126.15 g/mol | CAS Common Chemistry |
| 126.15499999999997 g/mol | RDKit | |
| 126.06807956 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9540 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 64-66 °C @ Press: 9 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C#CCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O2/c1-3-5-6-7(8)9-4-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XDPRPKSTFBPPHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-pentynoate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.9629 | RDKit |
| Molar Refractivity | 34.699999999999996 | RDKit |
