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Molecule
Methyl E-Crotonate
CAS: 623-43-8 · C5H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 623-43-8
- Molecular Formula
- C5H8O2
- Molecular Mass
- 100.12 g/mol
Identifiers
CAS Registry Number
623-43-8
SMILES
C/C=C/C(=O)OC
InChI Key
MCVVUJPXSBQTRZ-ONEGZZNKSA-N
InChI
InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+
Names and Synonyms
- Methyl E-Crotonate Synonym
- 2-Butenoic acid, methyl ester, (2E)- Synonym
- Crotonic acid, methyl ester, (E)- Synonym
- 2-Butenoic acid, methyl ester, (E)- Synonym
- trans-2-Butenoic acid methyl ester Synonym
- Methyl trans-crotonate Synonym
- Methyl trans-2-butenoate Synonym
- Methyl E-propene-1-carboxylate Synonym
- Methyl E-crotonate Synonym
- (E)-Crotonic acid methyl ester Synonym
- Methyl (E)-2-butenoate Synonym
- (E)-2-Butenoic acid methyl ester Synonym
- (2E)-2-Butenoic acid methyl ester Synonym
- (E)-Methyl but-2-enoate Synonym
- Methyl (E)-crotonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.12 g/mol | CAS Common Chemistry |
| 100.11699999999999 g/mol | RDKit | |
| 100.117 g/mol | RDKit | |
| Boiling Point | 121 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=MCVVUJPXSBQTRZ-ONEGZZNKSA-N | CAS Common Chemistry |
| Melting Point | -42 °C | CAS Common Chemistry |
| Name | Methyl E-crotonate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.7355 | RDKit |
| Molar Refractivity | 26.829999999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 100.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 100.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O2.
