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Molecule
4-Hydroxy-3-Hexanone
CAS: 4984-85-4 · C6H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4984-85-4
- Molecular Formula
- C6H12O2
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
4984-85-4
SMILES
CCC(=O)C(O)CC
InChI Key
SKCYVGUCBRYGTE-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3
Names and Synonyms
- 4-Hydroxy-3-Hexanone Systematic Name
- 3-Hexanone, 4-hydroxy- Synonym
- 4-Hydroxy-3-hexanone Synonym
- Propionoin Synonym
- Propioin Synonym
- 3-Hydroxy-4-hexanone Synonym
- Ethyl α-hydroxypropyl ketone Synonym
- (±)-4-Hydroxy-3-hexanone Synonym
- NSC 23087 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| 116.15999999999998 g/mol | RDKit | |
| Density | 0.06 g/cm³ | CAS Common Chemistry |
| 0.056 g/cm3 @ 31 °C | CAS Common Chemistry | |
| Boiling Point | 64 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(CC)C(O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SKCYVGUCBRYGTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Hydroxy-3-hexanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.7363999999999999 | RDKit |
| 0.7364 | RDKit | |
| Molar Refractivity | 31.595799999999983 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 116.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
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 = 116.16 g/mol; density = 0.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O2.
