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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 Mass:
143.19 g/mol
Names and Synonyms:
2-Butenoic Acid, 3-Amino-, 1-Methylethyl Ester
2-Butenoic acid, 3-amino-, 1-methylethyl ester
Crotonic acid, 3-amino-, isopropyl ester
Isopropyl β-aminocrotonate
Isopropyl 3-aminocrotonate
1-Methylethyl 3-amino-2-butenoate
1-Methylethyl 3-aminocrotonate
Isopropyl 3-amino-2-butenoate
3-Aminocrotonic acid isopropyl 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
Key Properties
Boiling Point
80 °C @ Press: 1 Torr
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 | 143.19 g/mol | CAS Common Chemistry |
| 143.18599999999998 g/mol | RDKit | |
| 143.094628656 g/mol | RDKit | |
| Boiling Point | 80 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)C)C=C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO2/c1-5(2)10-7(9)4-6(3)8/h4-5H,8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YCKAGGHNUHZKCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Butenoic acid, 3-amino-, 1-methylethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32000000000001 Ų | RDKit |
| LogP | 0.8005 | RDKit |
| Molar Refractivity | 39.17240000000002 | RDKit |
