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Ethyl 2-Methyl-4-Pentenoate
CAS: 53399-81-8 | C8H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53399-81-8
Molecular Formula:
C8H14O2
Molecular Weight:
142.19799999999998 g/mol
Names and Synonyms:
Ethyl 2-Methyl-4-Pentenoate
4-Pentenoic acid, 2-methyl-, ethyl ester
Ethyl 2-methyl-4-pentenoate
2-Methyl-4-pentenoic acid ethyl ester
Identifiers:
SMILES:
C=CCC(C)C(=O)OCC
InChI:
InChI=1S/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h4,7H,1,5-6H2,2-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-canonical-smile | O=C(OCC)C(C)CC=C None | Legacy Database |
| cas-inchi | InChI=1S/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h4,7H,1,5-6H2,2-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BDBGKYIBDXAVMX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Ethyl 2-methyl-4-pentenoate None | Legacy Database |
| LogP | 1.7617 | RDKit |
| molecular_mass | 142.20 g/mol | Legacy Database |
| cas-boiling-point | 153-155 °C @ Press: 760 Torr None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.19799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.099379688 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.61100000000001 | RDKit |
