Back to Search
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 Mass:
90.08 g/mol
Names and Synonyms:
Dihydroxyacetone
2-Propanone, 1,3-dihydroxy-
1,3-Dihydroxy-2-propanone
Chromelin
1,3-Dihydroxyacetone
Dihydroxyacetone
Triulose
Dihyxal
Otan
Oxantin
Oxatone
Soleal
Viticolor
α,α′-Dihydroxyacetone
Bis(hydroxymethyl) ketone
NSC 24343
Identifiers:
SMILES:
O=C(CO)CO
InChI:
InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2
Key Properties
Melting Point
90 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 90.08 g/mol | CAS Common Chemistry |
| 90.078 g/mol | RDKit | |
| 90.031694052 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 |
| Molar Refractivity | 19.1786 | RDKit |
