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Molecule
Ethyl 2-Octynoate
CAS: 10519-20-7 · C10H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10519-20-7
- Molecular Formula
- C10H16O2
- Molecular Mass
- 168.24 g/mol
Identifiers
CAS Registry Number
10519-20-7
SMILES
CCCCCC#CC(=O)OCC
InChI Key
QPMDWYXUSMRVKT-UHFFFAOYSA-N
InChI
InChI=1S/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-7H2,1-2H3
Names and Synonyms
- Ethyl 2-Octynoate Common Name
- 2-Octynoic acid, ethyl ester Synonym
- Ethyl 2-octynoate Synonym
- NSC 74485 Synonym
- Ethyl pentylpropiolate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.24 g/mol | CAS Common Chemistry |
| 168.23599999999996 g/mol | RDKit | |
| 168.236 g/mol | RDKit | |
| Canonical SMILES | O=C(C#CCCCCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QPMDWYXUSMRVKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-octynoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.1332000000000004 | RDKit |
| 2.1332 | RDKit | |
| Molar Refractivity | 48.55100000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 168.115029752 g/mol | RDKit |
| Boiling Point | 84-85 °C @ 6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 168.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H16O2.
