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Molecule
Hydroxyacetone
CAS: 116-09-6 · C3H6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 116-09-6
- Molecular Formula
- C3H6O2
- Molecular Mass
- 74.08 g/mol
Identifiers
CAS Registry Number
116-09-6
SMILES
CC(=O)CO
InChI Key
XLSMFKSTNGKWQX-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3
Names and Synonyms
- Hydroxyacetone Synonym
- 2-Propanone, 1-hydroxy- Synonym
- 2-Propanone, hydroxy- Synonym
- 1-Hydroxy-2-propanone Synonym
- Acetol Synonym
- Acetone alcohol Synonym
- Hydroxyacetone Synonym
- Methanol, acetyl- Synonym
- 1-Hydroxyacetone Synonym
- Hydroxymethyl methyl ketone Synonym
- Acetylcarbinol Synonym
- Hydroxypropanone Synonym
- 2-Oxopropanol Synonym
- α-Hydroxyacetone Synonym
- Acetylmethanol Synonym
- Rongal 5242 Synonym
- NSC 102497 Synonym
- 1-Hydroxy-2-acetone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 74.08 g/mol | CAS Common Chemistry |
| 74.079 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.059 g/cm3 @ 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 |
| -0.4323 | RDKit | |
| Molar Refractivity | 17.7668 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 74.036779432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 74.08 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6O2.
