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Methyl 3-Amino-2-Butenoate
CAS: 14205-39-1 | C5H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14205-39-1
Molecular Formula:
C5H9NO2
Molecular Weight:
115.132 g/mol
Names and Synonyms:
Methyl 3-Amino-2-Butenoate
3-Aminobut-2-enoic acid methyl ester
Methyl 3-amino-2-butenenoate
Methyl 3-aminocrotonoate
β-Aminocrotonic acid methyl ester
3-Aminocrotonic acid methyl ester
Methyl 3-aminocrotonate
Methyl β-aminocrotonate
Methyl 3-amino-2-butenoate
Crotonic acid, 3-amino-, methyl ester
2-Butenoic acid, 3-amino-, methyl ester
Identifiers:
SMILES:
COC(=O)C=C(C)N
InChI:
InChI=1S/C5H9NO2/c1-4(6)3-5(7)8-2/h3H,6H2,1-2H3
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 | 115.13 g/mol | Legacy Database |
| cas-boiling-point | 115 °C @ Press: 0.45 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OC)C=C(N)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H9NO2/c1-4(6)3-5(7)8-2/h3H,6H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XKORCTIIRYKLLG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 52 °C None | Legacy Database |
| cas-name | Methyl 3-amino-2-butenoate None | Legacy Database |
| LogP | 0.02189999999999992 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 115.132 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 115.063328528 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.32 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.960399999999993 | RDKit |
