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Molecule
2-Propenoic Acid, 3-Methoxy-, Methyl Ester, (2E)-
CAS: 5788-17-0 · C5H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5788-17-0
- Molecular Formula
- C5H8O3
- Molecular Mass
- 116.12 g/mol
Identifiers
CAS Registry Number
5788-17-0
SMILES
CO/C=C/C(=O)OC
InChI Key
AUTCCPQKLPMHDN-ONEGZZNKSA-N
InChI
InChI=1S/C5H8O3/c1-7-4-3-5(6)8-2/h3-4H,1-2H3/b4-3+
Names and Synonyms
- 2-Propenoic Acid, 3-Methoxy-, Methyl Ester, (2E)- Systematic Name
- 2-Propenoic acid, 3-methoxy-, methyl ester, (2E)- Synonym
- Acrylic acid, 3-methoxy-, methyl ester, (E)- Synonym
- 2-Propenoic acid, 3-methoxy-, methyl ester, (E)- Synonym
- Methyl trans-β-methoxyacrylate Synonym
- Methyl (E)-3-methoxy-2-propenoate Synonym
- Methyl (E)-β-methoxyacrylate Synonym
- trans-Methyl 3-methoxyacrylate Synonym
- (E)-3-Methoxyacrylic acid methyl ester Synonym
- Methyl trans-3-methoxy-2-propenoate Synonym
- Methyl (2E)-3-methoxy-2-propenoate Synonym
- Methyl trans-3-methoxyacrylate Synonym
- Methyl (E)-3-methoxyacrylate Synonym
- Methyl (E)-3-methoxyacrylate Synonym
- Methyl (E)-3-methoxyprop-2-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.12 g/mol | CAS Common Chemistry |
| 116.116 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=COC | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O3/c1-7-4-3-5(6)8-2/h3-4H,1-2H3/b4-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=AUTCCPQKLPMHDN-ONEGZZNKSA-N | CAS Common Chemistry |
| Name | 2-Propenoic acid, 3-methoxy-, methyl ester, (2E)- | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 0.3195 | RDKit |
| Molar Refractivity | 28.16499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 116.047344116 g/mol | RDKit |
| Boiling Point | 63 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 116.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O3.
