Back to Search
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 Mass:
115.13 g/mol
Names and Synonyms:
Methyl 3-Amino-2-Butenoate
2-Butenoic acid, 3-amino-, methyl ester
Crotonic acid, 3-amino-, methyl ester
Methyl 3-amino-2-butenoate
Methyl β-aminocrotonate
Methyl 3-aminocrotonate
3-Aminocrotonic acid methyl ester
β-Aminocrotonic acid methyl ester
Methyl 3-aminocrotonoate
Methyl 3-amino-2-butenenoate
3-Aminobut-2-enoic acid 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
Key Properties
Boiling Point
115 °C @ Press: 0.45 Torr
CAS Common Chemistry
Melting Point
52 °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 | 115.13 g/mol | CAS Common Chemistry |
| 115.132 g/mol | RDKit | |
| 115.063328528 g/mol | RDKit | |
| Boiling Point | 115 °C @ Press: 0.45 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO2/c1-4(6)3-5(7)8-2/h3H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XKORCTIIRYKLLG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | Methyl 3-amino-2-butenoate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 0.02189999999999992 | RDKit |
| Molar Refractivity | 29.960399999999993 | RDKit |
