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Molecule
Methyl 3-Amino-2-Butenoate
CAS: 14205-39-1 · C5H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14205-39-1
- Molecular Formula
- C5H9NO2
- Molecular Mass
- 115.13 g/mol
Identifiers
CAS Registry Number
14205-39-1
SMILES
COC(=O)C=C(C)N
InChI Key
XKORCTIIRYKLLG-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO2/c1-4(6)3-5(7)8-2/h3H,6H2,1-2H3
Names and Synonyms
- Methyl 3-Amino-2-Butenoate Common Name
- 2-Butenoic acid, 3-amino-, methyl ester Synonym
- Crotonic acid, 3-amino-, methyl ester Synonym
- Methyl 3-amino-2-butenoate Synonym
- Methyl β-aminocrotonate Synonym
- Methyl 3-aminocrotonate Synonym
- 3-Aminocrotonic acid methyl ester Synonym
- β-Aminocrotonic acid methyl ester Synonym
- Methyl 3-aminocrotonoate Synonym
- Methyl 3-amino-2-butenenoate Synonym
- 3-Aminobut-2-enoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.13 g/mol | CAS Common Chemistry |
| 115.132 g/mol | RDKit | |
| 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 |
| 0.0219 | RDKit | |
| Molar Refractivity | 29.960399999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 115.063328528 g/mol | RDKit |
| Boiling Point | 115 °C @ 0.45 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 115.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO2.
