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Ethyl 3-Hexenoate
CAS: 2396-83-0 | C8H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2396-83-0
Molecular Formula:
C8H14O2
Molecular Mass:
142.20 g/mol
Names and Synonyms:
Ethyl 3-Hexenoate
3-Hexenoic acid, ethyl ester
Hydrosorbic acid, ethyl ester
Ethyl 3-hexenoate
Identifiers:
SMILES:
CCC=CCC(=O)OCC
InChI:
InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3
Key Properties
Boiling Point
166.5 °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 | 142.20 g/mol | CAS Common Chemistry |
| 142.198 g/mol | RDKit | |
| 142.099379688 g/mol | RDKit | |
| Boiling Point | 166.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC=CCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VTSFIPHRNAESED-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 3-hexenoate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.9058 | RDKit |
| Molar Refractivity | 40.68100000000001 | RDKit |
