Back to Search
L-Erythrulose
CAS: 533-50-6 | C4H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
533-50-6
Molecular Formula:
C4H8O4
Molecular Weight:
120.10399999999998 g/mol
Names and Synonyms:
L-Erythrulose
2-Butanone, 1,3,4-trihydroxy-, (3S)-
L-glycero-Tetrulose
2-Butanone, 1,3,4-trihydroxy-, (S)-
(3S)-1,3,4-Trihydroxy-2-butanone
L-Erythrulose
(3S)-1,3,4-Trihydroxybutan-2-one
Identifiers:
SMILES:
O=C(CO)[C@@H](O)CO
InChI:
InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 120.10 g/mol | Legacy Database |
| cas-canonical-smile | O=C(CO)C(O)CO None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=UQPHVQVXLPRNCX-VKHMYHEASA-N None | Legacy Database |
| cas-name | L-Erythrulose None | Legacy Database |
| LogP | -2.0989999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.10399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.04225873600001 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 | 3 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 | 77.76 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.185399999999994 | RDKit |
