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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
Solubility soluble in water Melting Point 101-105 °C(lit.)
Formula C6H8O2 Boiling Point 235.1 °C at 760 mmHg
Molecular Weight 112.12 Flash Point 85.7 °C
Transport Information Appearance beige crystalline powder
Safety 24/25 Risk Codes
Molecular Structure Molecular Structure of 504-02-9 (1,3-Cyclohexanedione) Hazard Symbols
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;

 

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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