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2-Butenoic Acid, 3-Amino-, 1-Methylethyl Ester
CAS: 14205-46-0 | C7H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14205-46-0
Molecular Formula:
C7H13NO2
Molecular Weight:
143.18599999999998 g/mol
Names and Synonyms:
2-Butenoic Acid, 3-Amino-, 1-Methylethyl Ester
3-Aminocrotonic acid isopropyl ester
Isopropyl 3-amino-2-butenoate
1-Methylethyl 3-aminocrotonate
1-Methylethyl 3-amino-2-butenoate
Isopropyl 3-aminocrotonate
Isopropyl β-aminocrotonate
Crotonic acid, 3-amino-, isopropyl ester
2-Butenoic acid, 3-amino-, 1-methylethyl ester
Identifiers:
SMILES:
CC(N)=CC(=O)OC(C)C
InChI:
InChI=1S/C7H13NO2/c1-5(2)10-7(9)4-6(3)8/h4-5H,8H2,1-3H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.18599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.094628656 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 52.32000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8005 | RDKit |
| molecular_mass | 143.19 g/mol | Legacy Database |
| cas-boiling-point | 80 °C @ Press: 1 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OC(C)C)C=C(N)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H13NO2/c1-5(2)10-7(9)4-6(3)8/h4-5H,8H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YCKAGGHNUHZKCL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Butenoic acid, 3-amino-, 1-methylethyl ester None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.17240000000002 | RDKit |
