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Molecule
2-Butenoic Acid, 3-Amino-, 1-Methylethyl Ester
CAS: 14205-46-0 · C7H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14205-46-0
- Molecular Formula
- C7H13NO2
- Molecular Mass
- 143.19 g/mol
Identifiers
CAS Registry Number
14205-46-0
SMILES
CC(N)=CC(=O)OC(C)C
InChI Key
YCKAGGHNUHZKCL-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO2/c1-5(2)10-7(9)4-6(3)8/h4-5H,8H2,1-3H3
Names and Synonyms
- 2-Butenoic Acid, 3-Amino-, 1-Methylethyl Ester Systematic Name
- 2-Butenoic acid, 3-amino-, 1-methylethyl ester Synonym
- Crotonic acid, 3-amino-, isopropyl ester Synonym
- Isopropyl β-aminocrotonate Synonym
- Isopropyl 3-aminocrotonate Synonym
- 1-Methylethyl 3-amino-2-butenoate Synonym
- 1-Methylethyl 3-aminocrotonate Synonym
- Isopropyl 3-amino-2-butenoate Synonym
- 3-Aminocrotonic acid isopropyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.19 g/mol | CAS Common Chemistry |
| 143.18599999999998 g/mol | RDKit | |
| 143.186 g/mol | RDKit | |
| 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 |
| 52.32 Ų | RDKit | |
| LogP | 0.8005 | RDKit |
| Molar Refractivity | 39.17240000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 143.094628656 g/mol | RDKit |
| Boiling Point | 80 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
External Resources
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MW = 143.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13NO2.
