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Β-Alanine
CAS: 107-95-9 | C3H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-95-9
Molecular Formula:
C3H7NO2
Molecular Weight:
89.09399999999998 g/mol
Names and Synonyms:
Β-Alanine
3-Azaniumylpropanoate
NSC 7603
β-Aminopropanoic acid
2-Carboxyethylamine
ω-Aminopropionic acid
Abufene
3-Aminopropionic acid
Propanoic acid, 3-amino-
β-Aminopropionic acid
3-Aminopropanoic acid
β-Alanine
Identifiers:
SMILES:
NCCC(=O)O
InChI:
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 89.09 g/mol | Legacy Database |
| density | 1.44 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/%CE%92-Alanine | Legacy Database | |
| cas-canonical-smile | O=C(O)CCN | Legacy Database | |
| cas-density | 1.437 g/cm3 @ Temp: -5 °C | Legacy Database | |
| cas-inchi | InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) | Legacy Database | |
| cas-inchi-key | InChIKey=UCMIRNVEIXFBKS-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 200 °C (decomp) | Legacy Database | |
| cas-name | β-Alanine | Legacy Database | |
| wikipedia-name | β-Alanine | Legacy Database | |
| LogP | -0.5802 | RDKit | |
| Molecular | Molecular Weight | 89.09399999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 89.047678464 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| Molar | Molar Refractivity | 21.307199999999995 | RDKit |
