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Molecule
Ethyl 2-Pentynoate
CAS: 55314-57-3 · C7H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55314-57-3
- Molecular Formula
- C7H10O2
- Molecular Mass
- 126.15 g/mol
Identifiers
CAS Registry Number
55314-57-3
SMILES
CCC#CC(=O)OCC
InChI Key
XDPRPKSTFBPPHU-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O2/c1-3-5-6-7(8)9-4-2/h3-4H2,1-2H3
Names and Synonyms
- Ethyl 2-Pentynoate Common Name
- 2-Pentynoic acid, ethyl ester Synonym
- Ethyl 2-pentynoate Synonym
- NSC 190964 Synonym
- Ethyl 3-ethyl-2-propynoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.15 g/mol | CAS Common Chemistry |
| 126.15499999999997 g/mol | RDKit | |
| 126.155 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9540 g/cm3 @ 20 °C | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 126.06807956 g/mol | RDKit |
| Boiling Point | 64-66 °C @ 9 Torr | CAS Common Chemistry |
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
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MW = 126.15 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10O2.
