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Threitol
CAS: 2418-52-2 | C4H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2418-52-2
Molecular Formula:
C4H10O4
Molecular Weight:
122.11999999999999 g/mol
Names and Synonyms:
Threitol
1,2,3,4-Butanetetrol, (2R,3R)-
Threitol, D-
1,2,3,4-Butanetetrol, [R-(R*,R*)]-
(2R,3R)-1,2,3,4-Butanetetrol
D-Threitol
Identifiers:
SMILES:
OC[C@@H](O)[C@H](O)CO
InChI:
InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 122.12 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Threitol None | Legacy Database |
| cas-canonical-smile | OCC(O)C(O)CO None | Legacy Database |
| cas-inchi | InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=UNXHWFMMPAWVPI-QWWZWVQMSA-N None | Legacy Database |
| cas-melting-point | 89-91 °C @ Solvent: Methanol None | Legacy Database |
| cas-name | D-Threitol None | Legacy Database |
| wikipedia-name | Threitol None | Legacy Database |
| LogP | -2.3071999999999995 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.11999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.0579088 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 80.92 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.18519999999999 | RDKit |
