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Molecule
N-Methyl-Β-Alanine
CAS: 2679-14-3 · C4H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2679-14-3
- Molecular Formula
- C4H9NO2
- Molecular Mass
- 103.12 g/mol
Identifiers
CAS Registry Number
2679-14-3
SMILES
CNCCC(=O)O
InChI Key
VDIPNVCWMXZNFY-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO2/c1-5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7)
Names and Synonyms
- N-Methyl-Β-Alanine Synonym
- β-Alanine, N-methyl- Synonym
- N-Methyl-β-alanine Synonym
- N-Methyl-β-aminopropionic acid Synonym
- 3-(Methylamino)propionic acid Synonym
- 3-(Methylamino)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 103.12 g/mol | CAS Common Chemistry |
| 103.12099999999998 g/mol | RDKit | |
| 103.121 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCNC | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO2/c1-5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=VDIPNVCWMXZNFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Methyl-β-alanine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | -0.31949999999999995 | RDKit |
| -0.3195 | RDKit | |
| Molar Refractivity | 26.17949999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 103.063328528 g/mol | RDKit |
| Boiling Point | 65 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 103.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9NO2.
