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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
Common Name
3-Azaniumylpropanoate
Synonym
NSC 7603
Synonym
β-Aminopropanoic acid
Synonym
2-Carboxyethylamine
Synonym
ω-Aminopropionic acid
Synonym
Abufene
Synonym
3-Aminopropionic acid
Synonym
Propanoic acid, 3-amino-
Synonym
β-Aminopropionic acid
Synonym
3-Aminopropanoic acid
Synonym
β-Alanine
Synonym
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| 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 None | Legacy Database |
| cas-canonical-smile | O=C(O)CCN None | Legacy Database |
| cas-density | 1.437 g/cm3 @ Temp: -5 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=UCMIRNVEIXFBKS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 200 °C (decomp) None | Legacy Database |
| cas-name | β-Alanine None | Legacy Database |
| wikipedia-name | β-Alanine None | Legacy Database |
| LogP | -0.5802 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 89.09399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 89.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.307199999999995 | RDKit |