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Rel-(2R,3R)-2-Amino-1,3-Butanediol
CAS: 515-93-5 | C4H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
515-93-5
Molecular Formula:
C4H11NO2
Molecular Mass:
105.14 g/mol
Names and Synonyms:
Rel-(2R,3R)-2-Amino-1,3-Butanediol
1,3-Butanediol, 2-amino-, (2R,3R)-rel-
1,3-Butanediol, 2-amino-, (R*,R*)-(±)-
rel-(2R,3R)-2-Amino-1,3-butanediol
DL-Threoninol
1,3-Butanediol, 2-amino-, (R*,R*)-
Threoninol
Identifiers:
SMILES:
C[C@H](O)[C@@H](N)CO
InChI:
InChI=1/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3/t3-,4-/s2
Key Properties
Melting Point
122 °C
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 | 105.14 g/mol | CAS Common Chemistry |
| 105.137 g/mol | RDKit | |
| 105.078978592 g/mol | RDKit | |
| Canonical SMILES | OCC(N)C(O)C | CAS Common Chemistry |
| InChI | InChI=1/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3/t3-,4-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=MUVQIIBPDFTEKM-SEFKMRKONA-N | CAS Common Chemistry |
| Melting Point | 122 °C | CAS Common Chemistry |
| Name | rel-(2R,3R)-2-Amino-1,3-butanediol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.48 Ų | RDKit |
| LogP | -1.3132 | RDKit |
| Molar Refractivity | 26.741999999999997 | RDKit |
