Back to Search
2-Butenoic Acid, 3-Amino-, Ethyl Ester
CAS: 7318-00-5 | C6H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7318-00-5
Molecular Formula:
C6H11NO2
Molecular Mass:
129.16 g/mol
Names and Synonyms:
2-Butenoic Acid, 3-Amino-, Ethyl Ester
2-Butenoic acid, 3-amino-, ethyl ester
Crotonic acid, 3-amino-, ethyl ester
Crotonic acid, β-amino-, ethyl ester
Ethyl β-aminocrotonate
β-Aminocrotonic acid ethyl ester
Ethyl 3-amino-2-butenoate
3-Aminocrotonic acid ethyl ester
Ethyl 3-aminocrotonate
Ethyl β-amino-β-methylacrylate
3-Amino-2-butenoic acid ethyl ester
NSC 1086
Identifiers:
SMILES:
CCOC(=O)C=C(C)N
InChI:
InChI=1S/C6H11NO2/c1-3-9-6(8)4-5(2)7/h4H,3,7H2,1-2H3
Key Properties
Boiling Point
105.4-107.0 °C @ Press: 14.6 Torr
CAS Common Chemistry
Melting Point
20-21 °C
CAS Common Chemistry
Density
1.02 g/cm³
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 | 129.16 g/mol | CAS Common Chemistry |
| 129.159 g/mol | RDKit | |
| 129.078978592 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0219 g/cm3 @ Temp: 18.8 °C | CAS Common Chemistry | |
| Boiling Point | 105.4-107.0 °C @ Press: 14.6 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO2/c1-3-9-6(8)4-5(2)7/h4H,3,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YPMPTULBFPFSEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20-21 °C | CAS Common Chemistry |
| Name | 2-Butenoic acid, 3-amino-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 0.41200000000000003 | RDKit |
| Molar Refractivity | 34.57739999999998 | RDKit |
