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Molecule
Alanine
CAS: 302-72-7 · C3H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 302-72-7
- Molecular Formula
- C3H7NO2
- Molecular Mass
- 89.09 g/mol
Identifiers
CAS Registry Number
302-72-7
SMILES
CC(N)C(=O)O
InChI Key
QNAYBMKLOCPYGJ-UHFFFAOYSA-N
InChI
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
Names and Synonyms
- Alanine Synonym
- Alanine Synonym
- Alanine, DL- Synonym
- DL-Alanine Synonym
- dl-2-Aminopropanoic acid Synonym
- DL-α-Alanine Synonym
- (±)-Alanine Synonym
- (±)-2-Aminopropionic acid Synonym
- DL-α-Aminopropionic acid Synonym
- DL-Ala Synonym
- (R,S)-Alanine Synonym
- dl-Alanine Synonym
- NSC 7602 Synonym
- 2-Amino-propionic acid Synonym
- 2-Aminopropanoic acid 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 | |
| Canonical SMILES | O=C(O)C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=QNAYBMKLOCPYGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 300 °C (decomp) | CAS Common Chemistry |
| Name | Alanine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | -0.5817999999999999 | RDKit |
| -0.5818 | RDKit | |
| Molar Refractivity | 21.285200000000003 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
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 89.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H7NO2.
