| Identification | More | [Name]
1,3-Cyclohexanedione | [CAS]
504-02-9 | [Synonyms]
1,3-CYCLOHEXANEDIONE
CHD
CYCLOHEXANE-1,3-DIONE
DIHYDRORESORCINOL
1,3-Benzenediol, dihydro-
1,3-Cyclohexandione
Hydroresorcinol
Resorcinol, dihydro-
1,3-CYCHEXANEDIONE
1,3-cycloadipic ketone
1,3-CYCLOHEXANEDIONE, FOR FLUORESCENCE
1,3-Cyclohexanedione, 97+%
1,3-Cyclohexanedione,98%
1,3-CYCLOHEXANONE
1,3-Dioxocyclohexane
1,3-Cyclohexanedione, 97+%, may cont. up to 1% NaCl
1,3-Cyclohexanedione [for HPLC Labeling]
1,3-Diketocyclohexane
Dihydroresorcin | [EINECS(EC#)]
207-980-0 | [Molecular Formula]
C6H8O2 | [MDL Number]
MFCD00001585 | [Molecular Weight]
112.13 | [MOL File]
504-02-9.mol |
| Chemical Properties | Back Directory | [Appearance]
pale yellow to beige powder | [Melting point ]
101-105 °C (lit.) | [Boiling point ]
170.05°C (rough estimate) | [density ]
1,1 g/cm3 | [vapor pressure ]
0.018Pa at 25℃ | [refractive index ]
1.4576 (estimate) | [storage temp. ]
2-8°C
| [solubility ]
Chloroform (Slightly), Methanol (Slightly) | [form ]
Powder | [pka]
5.26(at 25℃) | [color ]
Pale yellow to beige | [Water Solubility ]
soluble | [Merck ]
14,3178 | [BRN ]
385888 | [InChI]
1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2 | [InChIKey]
HJSLFCCWAKVHIW-UHFFFAOYSA-N | [SMILES]
O=C1CCCC(=O)C1 | [LogP]
0.461 at 21.4℃ and pH3.2 | [Surface tension]
69.9mN/m at 1.01g/L and 22℃ | [CAS DataBase Reference]
504-02-9(CAS DataBase Reference) | [NIST Chemistry Reference]
1,3-Cyclohexanedione(504-02-9) | [EPA Substance Registry System]
504-02-9(EPA Substance) |
| Hazard Information | Back Directory | [Chemical Properties]
pale yellow to beige powder | [Uses]
Nitisinone intermediate. | [Definition]
ChEBI: A cyclohexanedione carrying oxo substituents at positions 1 and 3. | [Synthesis Reference(s)]
The Journal of Organic Chemistry, 30, p. 3206, 1965 DOI: 10.1021/jo01020a506 | [Synthesis]
1,3-cyclohexanedione is made by combining resorcinol with sodium formate in water using 5% palladium on carbon in water at a pH of 5-11. After the completion of the reaction, the catalyst is separated by filtration. Next, a sufficient amount of concentrated HCl is added to lower the pH of the mixture to about 3, and the reaction is cooled and stirred for an additional 0.5-4.0 hours. Optionally, sodium chloride may be added to facilitate recovery of 1,3-cyclohexanedione.
 | [Purification Methods]
Crystallise the dione from *benzene. Dissolve ~50g of the diol in 140mL of *C6H6 under N2, cool, collect the solid and dry it in a vacuum desiccator overnight. It is unstable and should be stored under N2 or Ar at ~0o. [Thompson Org Synth Coll Vol III 278 1955, Beilstein 7 IV 1985.] |
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