Back to Search
Methyl 2-Hexenoate
CAS: 2396-77-2 | C7H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2396-77-2
Molecular Formula:
C7H12O2
Molecular Weight:
128.17099999999996 g/mol
Names and Synonyms:
Methyl 2-Hexenoate
2-Hexenoic acid, methyl ester
Methyl 2-hexenoate
3-Propylacrylic acid methyl ester
Methyl 3-propylacrylate
Identifiers:
SMILES:
CCCC=CC(=O)OC
InChI:
InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h5-6H,3-4H2,1-2H3
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 | 128.17 g/mol | Legacy Database |
| cas-boiling-point | 56-58 °C @ Press: 13 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OC)C=CCCC None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h5-6H,3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GFUGBRNILVVWIE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 32 °C None | Legacy Database |
| cas-name | Methyl 2-hexenoate None | Legacy Database |
| LogP | 1.5157 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.17099999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.083729624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 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 | 36.064 | RDKit |
