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Molecule
Ethyl 2-Nonynoate
CAS: 10031-92-2 · C11H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10031-92-2
- Molecular Formula
- C11H18O2
- Molecular Mass
- 182.26 g/mol
Identifiers
CAS Registry Number
10031-92-2
SMILES
CCCCCCC#CC(=O)OCC
InChI Key
BFZNMUGAZYAMTG-UHFFFAOYSA-N
InChI
InChI=1S/C11H18O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-8H2,1-2H3
Names and Synonyms
- Ethyl 2-Nonynoate Common Name
- 2-Nonynoic acid, ethyl ester Synonym
- Ethyl 2-nonynoate Synonym
- NSC 190985 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.26 g/mol | CAS Common Chemistry |
| 182.26299999999998 g/mol | RDKit | |
| 182.263 g/mol | RDKit | |
| Canonical SMILES | O=C(C#CCCCCCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H18O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BFZNMUGAZYAMTG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-nonynoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.5233000000000008 | RDKit |
| 2.5233 | RDKit | |
| Molar Refractivity | 53.168000000000035 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 182.130679816 g/mol | RDKit |
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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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 = 182.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H18O2.
