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(2S,3S)-2-Amino-1,3-Butanediol
CAS: 44520-55-0 | C4H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
44520-55-0
Molecular Formula:
C4H11NO2
Molecular Weight:
105.137 g/mol
Names and Synonyms:
(2S,3S)-2-Amino-1,3-Butanediol
(2S,3S)-2-Aminobutane-1,3-diol
D-Threoninol
(2S,3S)-2-Amino-1,3-butanediol
1,3-Butanediol, 2-amino-, [S-(R*,R*)]-
1,3-Butanediol, 2-amino-, (2S,3S)-
Identifiers:
SMILES:
C[C@H](O)[C@@H](N)CO
InChI:
InChI=1S/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3/t3-,4-/m0/s1
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 105.137 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 105.078978592 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 66.48 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.3132 | RDKit |
| molecular_mass | 105.14 g/mol | Legacy Database |
| cas-canonical-smile | OCC(N)C(O)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3/t3-,4-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=MUVQIIBPDFTEKM-IMJSIDKUSA-N None | Legacy Database |
| cas-name | (2S,3S)-2-Amino-1,3-butanediol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.741999999999997 | RDKit |
