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Ethyl 10-Undecenoate
CAS: 692-86-4 | C13H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
692-86-4
Molecular Formula:
C13H24O2
Molecular Mass:
212.33 g/mol
Names and Synonyms:
Ethyl 10-Undecenoate
10-Undecenoic acid, ethyl ester
Ethyl 10-undecenoate
Ethyl undecenoate
Identifiers:
SMILES:
C=CCCCCCCCCC(=O)OCC
InChI:
InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3H,1,4-12H2,2H3
Key Properties
Boiling Point
264.5 °C
CAS Common Chemistry
Melting Point
-38 °C
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 | 212.33 g/mol | CAS Common Chemistry |
| 212.33299999999997 g/mol | RDKit | |
| 212.177630008 g/mol | RDKit | |
| Boiling Point | 264.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCCCCCCCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3H,1,4-12H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FXNFFCMITPHEIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -38 °C | CAS Common Chemistry |
| Name | Ethyl 10-undecenoate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.8563000000000027 | RDKit |
| Molar Refractivity | 63.766000000000055 | RDKit |
