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Molecule
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 Mass
- 120.10 g/mol
Identifiers
CAS Registry Number
533-50-6
SMILES
O=C(CO)[C@@H](O)CO
InChI Key
UQPHVQVXLPRNCX-VKHMYHEASA-N
InChI
InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m0/s1
Names and Synonyms
- L-Erythrulose Synonym
- 2-Butanone, 1,3,4-trihydroxy-, (3S)- Synonym
- L-glycero-Tetrulose Synonym
- 2-Butanone, 1,3,4-trihydroxy-, (S)- Synonym
- (3S)-1,3,4-Trihydroxy-2-butanone Synonym
- L-Erythrulose Synonym
- (3S)-1,3,4-Trihydroxybutan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.10 g/mol | CAS Common Chemistry |
| 120.10399999999998 g/mol | RDKit | |
| 120.104 g/mol | RDKit | |
| Canonical SMILES | O=C(CO)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UQPHVQVXLPRNCX-VKHMYHEASA-N | CAS Common Chemistry |
| Name | L-Erythrulose | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | -2.0989999999999998 | RDKit |
| -2.099 | RDKit | |
| Molar Refractivity | 25.185399999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 120.04225873600001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 |
|---|
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 = 120.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O4.
