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Molecule
Ethyl 10-Undecenoate
CAS: 692-86-4 · C13H24O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 692-86-4
- Molecular Formula
- C13H24O2
- Molecular Mass
- 212.33 g/mol
Identifiers
CAS Registry Number
692-86-4
SMILES
C=CCCCCCCCCC(=O)OCC
InChI Key
FXNFFCMITPHEIT-UHFFFAOYSA-N
InChI
InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3H,1,4-12H2,2H3
Names and Synonyms
- Ethyl 10-Undecenoate Common Name
- 10-Undecenoic acid, ethyl ester Synonym
- Ethyl 10-undecenoate Synonym
- Ethyl undecenoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.33 g/mol | CAS Common Chemistry |
| 212.33299999999997 g/mol | RDKit | |
| 212.333 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 |
| 3.8563 | RDKit | |
| 4.08 | chempirical lib | |
| Molar Refractivity | 63.766000000000055 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7692 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 212.177630008 g/mol | RDKit |
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 = 212.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H24O2.
