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2-Propenoic Acid, 3-Methoxy-, Methyl Ester, (2E)-
CAS: 5788-17-0 | C5H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5788-17-0
Molecular Formula:
C5H8O3
Molecular Weight:
116.116 g/mol
Names and Synonyms:
2-Propenoic Acid, 3-Methoxy-, Methyl Ester, (2E)-
Methyl (E)-3-methoxyprop-2-enoate
Methyl (E)-3-methoxyacrylate
Methyl (E)-3-methoxyacrylate
Methyl trans-3-methoxyacrylate
Methyl (2E)-3-methoxy-2-propenoate
Methyl trans-3-methoxy-2-propenoate
(E)-3-Methoxyacrylic acid methyl ester
trans-Methyl 3-methoxyacrylate
Methyl (E)-β-methoxyacrylate
Methyl (E)-3-methoxy-2-propenoate
Methyl trans-β-methoxyacrylate
2-Propenoic acid, 3-methoxy-, methyl ester, (E)-
Acrylic acid, 3-methoxy-, methyl ester, (E)-
2-Propenoic acid, 3-methoxy-, methyl ester, (2E)-
Identifiers:
SMILES:
CO/C=C/C(=O)OC
InChI:
InChI=1S/C5H8O3/c1-7-4-3-5(6)8-2/h3-4H,1-2H3/b4-3+
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.116 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.047344116 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.3195 | RDKit |
| cas-boiling-point | 63 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OC)C=COC None | Legacy Database |
| cas-inchi | InChI=1S/C5H8O3/c1-7-4-3-5(6)8-2/h3-4H,1-2H3/b4-3+ None | Legacy Database |
| cas-inchi-key | InChIKey=AUTCCPQKLPMHDN-ONEGZZNKSA-N None | Legacy Database |
| cas-name | 2-Propenoic acid, 3-methoxy-, methyl ester, (2E)- None | Legacy Database |
| molecular_mass | 116.12 g/mol | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.16499999999999 | RDKit |
