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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
Names and Synonyms:
Ethyl 2-Nonynoate
2-Nonynoic acid, ethyl ester
Ethyl 2-nonynoate
NSC 190985
Identifiers:
SMILES:
CCCCCCC#CC(=O)OCC
InChI:
InChI=1S/C11H18O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-8H2,1-2H3
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 | 182.26 g/mol | CAS Common Chemistry |
| 182.26299999999998 g/mol | RDKit | |
| 182.130679816 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 |
| Molar Refractivity | 53.168000000000035 | RDKit |
