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Ethyl Trans-2-Decenoate
CAS: 7367-88-6 | C12H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7367-88-6
Molecular Formula:
C12H22O2
Molecular Mass:
198.31 g/mol
Names and Synonyms:
Ethyl Trans-2-Decenoate
2-Decenoic acid, ethyl ester, (2E)-
2-Decenoic acid, ethyl ester, (E)-
Ethyl 2-(E)-decenoate
Ethyl trans-2-decenoate
Identifiers:
SMILES:
CCCCCCC/C=C/C(=O)OCC
InChI:
InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h10-11H,3-9H2,1-2H3/b11-10+
Key Properties
Boiling Point
87-88.5 °C @ Press: 2 Torr
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 | 198.31 g/mol | CAS Common Chemistry |
| 198.30599999999995 g/mol | RDKit | |
| 198.161979944 g/mol | RDKit | |
| Boiling Point | 87-88.5 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h10-11H,3-9H2,1-2H3/b11-10+ | CAS Common Chemistry |
| InChI Key | InChIKey=GNJARWZWODMTDR-ZHACJKMWSA-N | CAS Common Chemistry |
| Name | Ethyl trans-2-decenoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.4662000000000024 | RDKit |
| Molar Refractivity | 59.14900000000004 | RDKit |
