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Dihydroxyacetone
CAS: 96-26-4 | C3H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-26-4
Molecular Formula:
C3H6O3
Molecular Weight:
90.078 g/mol
Names and Synonyms:
Dihydroxyacetone
Common Name
NSC 24343
Synonym
Bis(hydroxymethyl) ketone
Synonym
α,α′-Dihydroxyacetone
Synonym
Viticolor
Synonym
Soleal
Synonym
Oxatone
Synonym
Oxantin
Synonym
Otan
Synonym
Dihyxal
Synonym
Triulose
Synonym
Dihydroxyacetone
Synonym
1,3-Dihydroxyacetone
Synonym
Chromelin
Synonym
1,3-Dihydroxy-2-propanone
Synonym
2-Propanone, 1,3-dihydroxy-
Synonym
Identifiers:
SMILES:
O=C(CO)CO
InChI:
InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2
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 |
|---|---|---|
| wikipedia-name | Dihydroxyacetone None | Legacy Database |
| molecular_mass | 90.08 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Dihydroxyacetone None | Legacy Database |
| cas-canonical-smile | O=C(CO)CO None | Legacy Database |
| cas-inchi | InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=RXKJFZQQPQGTFL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 90 °C None | Legacy Database |
| cas-name | Dihydroxyacetone None | Legacy Database |
| LogP | -1.4599000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 90.078 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 90.031694052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 57.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.1786 | RDKit |