Name | 1,3-Cyclohexanedione |
Synonyms | NSC 57477 Dihydroresorcinol Resorcinol, dihydro- 1,3-Dioxocyclohexane 1,3-Cyclohexanedione Cyclohexane-1,3-dione 1,3-Diketocyclohexane 1,3-cycloadipicketone Dihydro-1,3-benzenediol 3-hydroxycyclohex-2-en-1-one 1,3-Cyclohexanedione [for HPLC Labeling] 1,3-Cyclohexanedione SynonyMs Cyclohexane-1,3-dione |
CAS | 504-02-9 |
EINECS | 207-980-0 |
InChI | InChI=1/C6H8O2/c7-5-2-1-3-6(8)4-5/h4,7H,1-3H2 |
Molecular Formula | C6H8O2 |
Molar Mass | 112.13 |
Density | 1,1 g/cm3 |
Melting Point | 101-105 °C (lit.) |
Boling Point | 170.05°C (rough estimate) |
Flash Point | 89.6°C |
Water Solubility | soluble |
Solubility | Chloroform (Slightly), Methanol (Slightly) |
Vapor Presure | 0.018Pa at 25℃ |
Appearance | Colorless solid |
Color | Pale yellow to beige |
Merck | 14,3178 |
BRN | 385888 |
pKa | 5.26(at 25℃) |
Storage Condition | Store at +2°C to +8°C. |
Sensitive | Sensitive to heat and air |
Refractive Index | 1.4576 (estimate) |
MDL | MFCD00001585 |
Physical and Chemical Properties | Prismatic crystals. Melting point 105-106 °c. Soluble in water; Ethanol; Acetone; Chloroform; Boiling benzene, slightly soluble in ether; Carbon disulfide. |
Use | Used as pharmaceutical intermediates; For organic synthesis. |
Safety Description | 24/25 - Avoid contact with skin and eyes. |
WGK Germany | 3 |
RTECS | GV0350000 |
FLUKA BRAND F CODES | 8-21 |
TSCA | Yes |
HS Code | 29142900 |
LogP | 0.461 at 21.4℃ and pH3.2 |
surface tension | 69.9mN/m at 1.01g/L and 22 ℃ |
NIST chemical information | Information provided by: webbook.nist.gov (external link) |
EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
use | 1, 3-cyclohexyldione is an intermediate of herbicides sulfoxone and nitrosulfonone. Used as a pharmaceutical intermediate; used in organic synthesis. Used in organic synthesis. HPLC labeling |
Production method | The preparation method is to use resorcinol to carry out hydrogenation reaction in the presence of Raney nickel catalyst to obtain the product. Put resorcinol and sodium hydroxide solution into a autoclave, add nickel catalyst, and react with hydrogen at 50 ℃, 70-100 atmosphere for 10-12h. Then the temperature is lowered, the pressure is relieved, the catalyst is filtered out, the filtrate is acidified with concentrated hydrochloric acid, cooled to 0 ℃, and the crystals are filtered out, that is, crude 1, 3-cyclohexanedione. The crude product is recrystallized with hot benzene to obtain the finished product. |