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Molecule
Β-Alanine
CAS: 107-95-9 · C3H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107-95-9
- Molecular Formula
- C3H7NO2
- Molecular Mass
- 89.09 g/mol
Identifiers
CAS Registry Number
107-95-9
SMILES
NCCC(=O)O
InChI Key
UCMIRNVEIXFBKS-UHFFFAOYSA-N
InChI
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
Names and Synonyms
- Β-Alanine Common Name
- β-Alanine Synonym
- 3-Aminopropanoic acid Synonym
- β-Aminopropionic acid Synonym
- Propanoic acid, 3-amino- Synonym
- 3-Aminopropionic acid Synonym
- Abufene Synonym
- ω-Aminopropionic acid Synonym
- 2-Carboxyethylamine Synonym
- β-Aminopropanoic acid Synonym
- NSC 7603 Synonym
- 3-Azaniumylpropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 89.09 g/mol | CAS Common Chemistry |
| 89.09399999999998 g/mol | RDKit | |
| 89.094 g/mol | RDKit | |
| Density | 1.44 g/cm³ | CAS Common Chemistry |
| 1.437 g/cm3 @ -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 |
| Hydrogen Bond Donors | 2 | RDKit |
| 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 |
| Molar Refractivity | 21.307199999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 89.047678464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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.
External Resources
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MW = 89.09 g/mol; density = 1.440 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H7NO2.
