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Hydroxyacetone
CAS: 116-09-6 | C3H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116-09-6
Molecular Formula:
C3H6O2
Molecular Mass:
74.08 g/mol
Names and Synonyms:
Hydroxyacetone
2-Propanone, 1-hydroxy-
2-Propanone, hydroxy-
1-Hydroxy-2-propanone
Acetol
Acetone alcohol
Hydroxyacetone
Methanol, acetyl-
1-Hydroxyacetone
Hydroxymethyl methyl ketone
Acetylcarbinol
Hydroxypropanone
2-Oxopropanol
α-Hydroxyacetone
Acetylmethanol
Rongal 5242
NSC 102497
1-Hydroxy-2-acetone
Identifiers:
SMILES:
CC(=O)CO
InChI:
InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3
Key Properties
Boiling Point
145.5 °C
CAS Common Chemistry
Melting Point
-17 °C
CAS Common Chemistry
Density
1.06 g/cm³
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 | 74.08 g/mol | CAS Common Chemistry |
| 74.079 g/mol | RDKit | |
| 74.036779432 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.059 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hydroxyacetone | CAS Common Chemistry |
| Boiling Point | 145.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XLSMFKSTNGKWQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -17 °C | CAS Common Chemistry |
| Name | Hydroxyacetone | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | -0.43229999999999996 | RDKit |
| Molar Refractivity | 17.7668 | RDKit |
