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1,3-Cyclohexanedione

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Name

1,3-Cyclohexanedione

EINECS 207-980-0
CAS No. 504-02-9 Density 1.127 g/cm3
PSA 34.14000 LogP 0.69860
Solubility soluble in water Melting Point 101-105 °C(lit.)
Formula C6H8O2 Boiling Point 235.1 °C at 760 mmHg
Molecular Weight 112.128 Flash Point 85.7 °C
Transport Information N/A Appearance beige crystalline powder
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 504-02-9 (1,3-Cyclohexanedione) Hazard Symbols N/A
Synonyms

1,3-Cyclohexandione;See also 1,3-Cyclohexanedione;1, 3-Benzenediol, dihydro-;cyclohexane-1,3-dione;1,3-Benzenediol, dihydro-;Resorcinol, dihydro-;1,3-Cyclohexanone;3-hydroxycyclohex-2-en-1-one;Dihydroresorcinol;Hydroresorcinol;1,3-cyclohexane dione;

Article Data 85

1,3-Cyclohexanedione Synthetic route

5323-87-5

3-Ethoxycyclohex-2-en-1-one

504-02-9

1,3-cylohexanedione

Conditions
ConditionsYield
With water at 20℃; under 900.09 Torr; for 0.226667h; Flow reactor;99%
With ammonium cerium(IV) nitrate In water; acetonitrile for 0.5h; Heating;92%
With iron(III) chloride hexahydrate In water at 25℃; for 12h;
16493-04-2

3-butanoxycyclohex-2-en-1-one

504-02-9

1,3-cylohexanedione

Conditions
ConditionsYield
With water In acetonitrile at 20℃; under 900.09 Torr; for 0.226667h; Flow reactor;99%
With ammonium cerium(IV) nitrate In water; acetonitrile for 0.75h; Heating;90%
Multi-step reaction with 2 steps
1: Amberlyst-15 / 80 °C / 2475.25 Torr
2: water / Flow reactor
View Scheme
104808-17-5

3-(propoxy)cyclohex-2-en-1-one

504-02-9

1,3-cylohexanedione

Conditions
ConditionsYield
With water In acetonitrile at 20℃; under 900.09 Torr; for 0.226667h; Flow reactor;99%
Multi-step reaction with 2 steps
1: Amberlyst-15 / 80 °C / 2475.25 Torr
2: water / acetonitrile / 0.23 h / 20 °C / 900.09 Torr / Flow reactor
View Scheme
Multi-step reaction with 3 steps
1: Amberlyst-15 / 80 °C / 2475.25 Torr
2: Amberlyst-15 / 80 °C / 2475.25 Torr
3: water / Flow reactor
View Scheme
16807-60-6

3-methoxycyclohex-2-en-1-one

504-02-9

1,3-cylohexanedione

Conditions
ConditionsYield
With water at 20℃; under 900.09 Torr; for 0.226667h; Flow reactor;98%
With ammonium cerium(IV) nitrate In water; acetonitrile for 0.5h; Heating;91%
Multi-step reaction with 2 steps
1: Amberlyst-15 / 80 °C / 2475.25 Torr
2: water / 0.23 h / 20 °C / 900.09 Torr / Flow reactor
View Scheme
1874-83-5

cyclohexane-1,3-dione sodium enolate

504-02-9

1,3-cylohexanedione

Conditions
ConditionsYield
With hydrogenchloride In water at 15 - 20℃;96.43%
108-46-3

recorcinol

504-02-9

1,3-cylohexanedione

Conditions
ConditionsYield
With hydrogen In dichloromethane at 30℃; under 7500.75 Torr; for 6h; Reagent/catalyst; Temperature; Pressure; Autoclave;94%
Stage #1: recorcinol With sodium hydroxide In water at 15℃;
Stage #2: With platinum on activated charcoal; hydrogen In water at 80 - 105℃; under 7500.75 Torr; for 5h;
Stage #3: With hydrogenchloride In water at 18℃; Temperature; Pressure;
93%
With sodium hydroxide In aluminum nickel; water; hydrogen91%
4969-01-1

1,4-dioxaspiro[4.5]decan-7-one

504-02-9

1,3-cylohexanedione

Conditions
ConditionsYield
With sulfuric acid; silica gel In dichloromethane for 6h; Ambient temperature;93%
With pyridinium p-toluenesulfonate; silica gel In water for 0.05h; microwave irradiation;81%
With sulfuric acid In dichloromethane for 20h; Ambient temperature;70%
With sulfuric acid; silica gel In dichloromethane for 24h; Ambient temperature;60%

C12H16O6

504-02-9

1,3-cylohexanedione

Conditions
ConditionsYield
With water; sodium hydroxide at 70 - 80℃; for 2h; Temperature;90.5%

C10H12O6

504-02-9

1,3-cylohexanedione

Conditions
ConditionsYield
With water; sodium hydroxide at 60 - 70℃; for 2h; Temperature;90.2%
177-77-5

1,4,8,11-tetraoxa-dispiro[4.1.4.3]tetradecane

504-02-9

1,3-cylohexanedione

Conditions
ConditionsYield
With pyridinium p-toluenesulfonate; silica gel In water for 0.05h; microwave irradiation;89%

1,3-Cyclohexanedione Standards and Recommendations

APPEARANCE:Beige Crystalline Powder
ASSAY:96.0% min
WATER:0.1% max

1,3-Cyclohexanedione Specification

The 1,3-Cyclohexanedione, with the CAS registry number 504-02-9,is also known as Cyclohexane-1,3-dione; Dihydroresorcinol. It belongs to the product categories of Intermediates;Isotope Labelled Compounds. Its EINECS number is 207-980-0. This chemical's molecular formula is C6H8O2 and molecular weight is 112.13. What's more,Its systematic name is 1,3-Cyclohexanedione.It is a pale yellow to beige powder which is a nitisinone intermediate.When you use it ,you should be avoided contact with skin and eyes.It is used as an intermediate for pharmaceuticals, herbicides, plant growth regulator and other organic products ( CARVEDILOL, ONDANSETRON, Carazolol, Cilansetron, Sulcotrione, CLETHODIM, Cycloxydim, Mesotrione).

Physical properties about 1,3-Cyclohexanedione are:
(1)ACD/LogP:  -0.99; (2)# of Rule of 5 Violations:  0; (3)ACD/LogD (pH 5.5):  -1.43; (4)ACD/LogD (pH 7.4):  -2.98; (5)ACD/BCF (pH 5.5):  1.00; (6)ACD/BCF (pH 7.4):  1.00; (7)ACD/KOC (pH 5.5):  2.53; (8)ACD/KOC (pH 7.4):  1.00; (9)#H bond acceptors:  2; (10)#H bond donors:  0; (11)#Freely Rotating Bonds:  0; (12)Index of Refraction:  1.474; (13)Molar Refractivity:  27.931 cm3; (14)Molar Volume:  99.449 cm3; (15)Surface Tension:  40.5950012207031 dyne/cm; (16)Density:  1.128 g/cm3; (17)Flash Point:  85.684 °C; (18)Enthalpy of Vaporization:  47.181 kJ/mol; (19)Boiling Point:  235.055 °C at 760 mmHg; (20)Vapour Pressure:  0.0509999990463257 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES::O=C1CCCC(=O)C1;
(2)Std. InChI:InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2;
(3)Std. InChIKey:HJSLFCCWAKVHIW-UHFFFAOYSA-N.

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