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Ethyl Trans-Crotonate
CAS: 623-70-1 | C6H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
623-70-1
Molecular Formula:
C6H10O2
Molecular Weight:
114.14399999999999 g/mol
Names and Synonyms:
Ethyl Trans-Crotonate
2-Butenoic acid, ethyl ester, (2E)-
Crotonic acid, ethyl ester, (E)-
2-Butenoic acid, ethyl ester, (E)-
trans-2-Butenoic acid ethyl ester
Ethyl trans-crotonate
Ethyl (E)-crotonate
(E)-2-Butenoic acid ethyl ester
Ethyl (E)-2-butenoate
Ethyl trans-2-butenoate
(E)-Ethyl but-2-enoate
trans-Crotonic acid ethyl ester
Ethyl (2E)-but-2-enoate
Identifiers:
SMILES:
C/C=C/C(=O)OCC
InChI:
InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3+
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 114.14 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database |
| cas-boiling-point | 138 °C None | Legacy Database |
| cas-canonical-smile | O=C(OCC)C=CC None | Legacy Database |
| cas-density | 0.9210 g/cm3 @ Temp: 18 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3+ None | Legacy Database |
| cas-inchi-key | InChIKey=ZFDIRQKJPRINOQ-HWKANZROSA-N None | Legacy Database |
| cas-name | Ethyl trans-crotonate None | Legacy Database |
| LogP | 1.1256000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.14399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.446999999999985 | RDKit |
