Back to Search
Molecule
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
Identifiers
CAS Registry Number
7318-00-5
SMILES
CCOC(=O)C=C(C)N
InChI Key
YPMPTULBFPFSEQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO2/c1-3-9-6(8)4-5(2)7/h4H,3,7H2,1-2H3
Names and Synonyms
- 2-Butenoic Acid, 3-Amino-, Ethyl Ester Synonym
- 2-Butenoic acid, 3-amino-, ethyl ester Synonym
- Crotonic acid, 3-amino-, ethyl ester Synonym
- Crotonic acid, β-amino-, ethyl ester Synonym
- Ethyl β-aminocrotonate Synonym
- β-Aminocrotonic acid ethyl ester Synonym
- Ethyl 3-amino-2-butenoate Synonym
- 3-Aminocrotonic acid ethyl ester Synonym
- Ethyl 3-aminocrotonate Synonym
- Ethyl β-amino-β-methylacrylate Synonym
- 3-Amino-2-butenoic acid ethyl ester Synonym
- NSC 1086 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.16 g/mol | CAS Common Chemistry |
| 129.159 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0219 g/cm3 @ 18.8 °C | 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 |
| 0.412 | RDKit | |
| Molar Refractivity | 34.57739999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 129.078978592 g/mol | RDKit |
| Boiling Point | 105.4-107.0 °C @ 14.6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 129.16 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO2.
