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Ethyl (E)-2-Octenoate
CAS: 7367-82-0 | C10H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7367-82-0
Molecular Formula:
C10H18O2
Molecular Mass:
170.25 g/mol
Names and Synonyms:
Ethyl (E)-2-Octenoate
2-Octenoic acid, ethyl ester, (2E)-
2-Octenoic acid, ethyl ester, (E)-
Ethyl trans-2-octenoate
Ethyl (E)-2-octenoate
(2E)-2-Octenoic acid ethyl ester
Ethyl oct-(2E)-enoate
Identifiers:
SMILES:
CCCCC/C=C/C(=O)OCC
InChI:
InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h8-9H,3-7H2,1-2H3/b9-8+
Key Properties
Boiling Point
55 °C @ Press: 0.03 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 | 170.25 g/mol | CAS Common Chemistry |
| 170.25199999999995 g/mol | RDKit | |
| 170.130679816 g/mol | RDKit | |
| Boiling Point | 55 °C @ Press: 0.03 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h8-9H,3-7H2,1-2H3/b9-8+ | CAS Common Chemistry |
| InChI Key | InChIKey=AISZSTYLOVXFII-CMDGGOBGSA-N | CAS Common Chemistry |
| Name | Ethyl (E)-2-octenoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.686000000000001 | RDKit |
| Molar Refractivity | 49.91500000000003 | RDKit |
