CAS No.504-02-9,1,3-Cyclohexanedione Suppliers

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Basic Information

Molecular Structure:
CAS No.:	504-02-9
Name:	1,3-Cyclohexanedione
Article Data:	85

Formula:	C₆H₈O₂
Molecular Weight:	112.128
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;
EINECS:	207-980-0
Density:	1.127 g/cm³
Melting Point:	101-105 °C(lit.)
Boiling Point:	235.1 °C at 760 mmHg
Flash Point:	85.7 °C
Solubility:	soluble in water
Appearance:	beige crystalline powder
Safety:	24/25
PSA:	34.14000
LogP:	0.69860

Synthetic route

: 5323-87-5
3-Ethoxycyclohex-2-en-1-one

: 504-02-9
1,3-cylohexanedione

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
With hydrogenchloride In water at 15 - 20℃;	96.43%

: 108-46-3
recorcinol

: 504-02-9
1,3-cylohexanedione

Conditions

Conditions	Yield
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; hydrogen	91%

: 4969-01-1
1,4-dioxaspiro[4.5]decan-7-one

: 504-02-9
1,3-cylohexanedione

Conditions

Conditions	Yield
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

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

: C10H12O6

: 504-02-9
1,3-cylohexanedione

Conditions

Conditions	Yield
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

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

Raw Materials

Downstream Products

930-68-7

108-46-3

822-67-3

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Standards and Recommendations

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

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.