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Molecule
(2S,3S)-2-Amino-1,3-Butanediol
CAS: 44520-55-0 · C4H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 44520-55-0
- Molecular Formula
- C4H11NO2
- Molecular Mass
- 105.14 g/mol
Identifiers
CAS Registry Number
44520-55-0
SMILES
C[C@H](O)[C@@H](N)CO
InChI Key
MUVQIIBPDFTEKM-IMJSIDKUSA-N
InChI
InChI=1S/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3/t3-,4-/m0/s1
Names and Synonyms
- (2S,3S)-2-Amino-1,3-Butanediol Systematic Name
- 1,3-Butanediol, 2-amino-, (2S,3S)- Synonym
- 1,3-Butanediol, 2-amino-, [S-(R*,R*)]- Synonym
- (2S,3S)-2-Amino-1,3-butanediol Synonym
- D-Threoninol Synonym
- (2S,3S)-2-Aminobutane-1,3-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 105.14 g/mol | CAS Common Chemistry |
| 105.137 g/mol | RDKit | |
| Canonical SMILES | OCC(N)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3/t3-,4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MUVQIIBPDFTEKM-IMJSIDKUSA-N | CAS Common Chemistry |
| Name | (2S,3S)-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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 105.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 = 105.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H11NO2.
