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Molecule
Dihydroxyacetone
CAS: 96-26-4 · C3H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96-26-4
- Molecular Formula
- C3H6O3
- Molecular Mass
- 90.08 g/mol
Identifiers
CAS Registry Number
96-26-4
SMILES
O=C(CO)CO
InChI Key
RXKJFZQQPQGTFL-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2
Names and Synonyms
- Dihydroxyacetone Common Name
- 2-Propanone, 1,3-dihydroxy- Synonym
- 1,3-Dihydroxy-2-propanone Synonym
- Chromelin Synonym
- 1,3-Dihydroxyacetone Synonym
- Dihydroxyacetone Synonym
- Triulose Synonym
- Dihyxal Synonym
- Otan Synonym
- Oxantin Synonym
- Oxatone Synonym
- Soleal Synonym
- Viticolor Synonym
- α,α′-Dihydroxyacetone Synonym
- Bis(hydroxymethyl) ketone Synonym
- NSC 24343 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 90.08 g/mol | CAS Common Chemistry |
| 90.078 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dihydroxyacetone | CAS Common Chemistry |
| Canonical SMILES | O=C(CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RXKJFZQQPQGTFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90 °C | CAS Common Chemistry |
| Name | Dihydroxyacetone | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | -1.4599000000000002 | RDKit |
| -1.4599 | RDKit | |
| Molar Refractivity | 19.1786 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 90.031694052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 90.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6O3.
