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Molecule
Acetyl-Β-Alanine
CAS: 3025-95-4 · C5H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3025-95-4
- Molecular Formula
- C5H9NO3
- Molecular Mass
- 131.13 g/mol
Identifiers
CAS Registry Number
3025-95-4
SMILES
CC(O)=NCCC(=O)O
InChI Key
LJLLAWRMBZNPMO-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
Names and Synonyms
- Acetyl-Β-Alanine Synonym
- β-Alanine, N-acetyl- Synonym
- N-Acetyl-β-alanine Synonym
- 3-Acetamidopropionic acid Synonym
- Acetyl-β-alanine Synonym
- N-Acetyl-3-aminopropanoic acid Synonym
- NSC 32039 Synonym
- 3-(Acetylamino)propionic acid Synonym
- 3-(Acetylamino)propanoic acid Synonym
- 3-Acetamidopropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.13 g/mol | CAS Common Chemistry |
| 131.131 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCNC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=LJLLAWRMBZNPMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77-79 °C | CAS Common Chemistry |
| Name | Acetyl-β-alanine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 0.4375000000000001 | RDKit |
| 0.4375 | RDKit | |
| Molar Refractivity | 32.85759999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 131.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 131.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO3.
