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Methyl E-Crotonate
CAS: 623-43-8 | C5H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
623-43-8
Molecular Formula:
C5H8O2
Molecular Mass:
100.12 g/mol
Names and Synonyms:
Methyl E-Crotonate
2-Butenoic acid, methyl ester, (2E)-
Crotonic acid, methyl ester, (E)-
2-Butenoic acid, methyl ester, (E)-
trans-2-Butenoic acid methyl ester
Methyl trans-crotonate
Methyl trans-2-butenoate
Methyl E-propene-1-carboxylate
Methyl E-crotonate
(E)-Crotonic acid methyl ester
Methyl (E)-2-butenoate
(E)-2-Butenoic acid methyl ester
(2E)-2-Butenoic acid methyl ester
(E)-Methyl but-2-enoate
Methyl (E)-crotonate
Identifiers:
SMILES:
C/C=C/C(=O)OC
InChI:
InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+
Key Properties
Boiling Point
121 °C
CAS Common Chemistry
Melting Point
-42 °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 | 100.12 g/mol | CAS Common Chemistry |
| 100.11699999999999 g/mol | RDKit | |
| 100.052429496 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 | RDKit |
