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Acetyl-Β-Alanine
CAS: 3025-95-4 | C5H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3025-95-4
Molecular Formula:
C5H9NO3
Molecular Weight:
131.131 g/mol
Names and Synonyms:
Acetyl-Β-Alanine
β-Alanine, N-acetyl-
N-Acetyl-β-alanine
3-Acetamidopropionic acid
Acetyl-β-alanine
N-Acetyl-3-aminopropanoic acid
NSC 32039
3-(Acetylamino)propionic acid
3-(Acetylamino)propanoic acid
3-Acetamidopropanoic acid
Identifiers:
SMILES:
CC(O)=NCCC(=O)O
InChI:
InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
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
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 69.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.4375000000000001 | RDKit |
| molecular_mass | 131.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)CCNC(=O)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=LJLLAWRMBZNPMO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 77-79 °C None | Legacy Database |
| cas-name | Acetyl-β-alanine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.85759999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 131.131 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 131.058243148 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
