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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 Mass:
89.09 g/mol
Names and Synonyms:
Β-Alanine
β-Alanine
3-Aminopropanoic acid
β-Aminopropionic acid
Propanoic acid, 3-amino-
3-Aminopropionic acid
Abufene
ω-Aminopropionic acid
2-Carboxyethylamine
β-Aminopropanoic acid
NSC 7603
3-Azaniumylpropanoate
Identifiers:
SMILES:
NCCC(=O)O
InChI:
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
Key Properties
Melting Point
200 °C (decomp)
CAS Common Chemistry
Density
1.44 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 89.09 g/mol | CAS Common Chemistry |
| 89.09399999999998 g/mol | RDKit | |
| 89.047678464 g/mol | RDKit | |
| 89.094 g/mol | RDKit | |
| Density | 1.44 g/cm³ | CAS Common Chemistry |
| 1.437 g/cm3 @ Temp: -5 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/%CE%92-Alanine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=UCMIRNVEIXFBKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200 °C (decomp) | CAS Common Chemistry |
| Name | β-Alanine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 3 | chempirical lib | |
| Hydrogen Bond Donors | 2 | RDKit |
| 3 | chempirical lib | |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | -0.5802 | RDKit |
| 0.18 | chempirical lib | |
| Molar Refractivity | 21.307199999999995 | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib |
Related Molecules
Other compounds with formula C3H7NO2
