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Molecule
2-Methylserine
CAS: 5424-29-3 · C4H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5424-29-3
- Molecular Formula
- C4H9NO3
- Molecular Mass
- 119.12 g/mol
Identifiers
CAS Registry Number
5424-29-3
SMILES
CC(N)(CO)C(=O)O
InChI Key
CDUUKBXTEOFITR-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)
Names and Synonyms
- 2-Methylserine Systematic Name
- Serine, 2-methyl- Synonym
- Serine, 2-methyl-, DL- Synonym
- DL-Serine, 2-methyl- Synonym
- 2-Methylserine Synonym
- DL-2-Methylserine Synonym
- DL-α-Methylserine Synonym
- α-Methyl-DL-serine Synonym
- 2-Methyl-DL-serine Synonym
- DL-α-(Hydroxymethyl)alanine Synonym
- α-Methylserine Synonym
- NSC 11203 Synonym
- NSC 12135 Synonym
- NSC 163492 Synonym
- 2-Amino-3-hydroxy-2-methylpropionic acid Synonym
- 2-Amino-3-hydroxy-2-methylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.12 g/mol | CAS Common Chemistry |
| 119.11999999999998 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)(C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=CDUUKBXTEOFITR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 243 °C (decomp) @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Methylserine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.55 Ų | RDKit |
| LogP | -1.2192999999999998 | RDKit |
| -1.2193 | RDKit | |
| Molar Refractivity | 27.313999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 119.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 119.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9NO3.
