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54135-60-3

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Basic Information
CAS No.: 54135-60-3
Name: 2,2'-METHYLENEBIS(1,3-CYCLOHEXANEDIONE)
Article Data: 10
Molecular Structure:
Molecular Structure of 54135-60-3 (2,2'-METHYLENEBIS(1,3-CYCLOHEXANEDIONE))
Formula: C13H16O4
Molecular Weight: 236.268
Synonyms: 1,3-Cyclohexanedione,2,2'-methylenedi- (6CI,7CI);2,2'-Methylenebis[1,3-cyclohexanedione];Bis(2,6-dioxocyclohexyl)methane;M 50054;2,2'-Methanediyldicyclohexane-1,3-dione;2,2'-Methylenebis(1,3-cyclohexanedione);
EINECS: 258-989-1
Density: 1.227 g/cm3
Boiling Point: 461.2 °C at 760 mmHg
Flash Point: 199 °C
PSA: 68.28000
LogP: 1.25310
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Specification

The 1,3-Cyclohexanedione,2,2'-methylenebis-, with the CAS registry number 54135-60-3, is also known as 2,2'-Methylenebis(1,3-cyclohexanedione). Its EINECS number is 258-989-1. This chemical's molecular formula is C13H16O4 and molecular weight is 236.26. What's more, its systematic name is 2,2'-Methanediyldicyclohexane-1,3-dione.

Physical properties of 1,3-Cyclohexanedione,2,2'-methylenebis- are: (1)ACD/LogP: -0.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.63; (4)ACD/LogD (pH 7.4): -3.88; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.42; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 68.28 Å2; (13)Index of Refraction: 1.52; (14)Molar Refractivity: 58.55 cm3; (15)Molar Volume: 192.5 cm3; (16)Polarizability: 23.21×10-24 cm3; (17)Surface Tension: 48.5 dyne/cm; (18)Density: 1.227 g/cm3; (19)Flash Point: 199 °C; (20)Enthalpy of Vaporization: 72.2 kJ/mol; (21)Boiling Point: 461.2 °C at 760 mmHg; (22)Vapour Pressure: 1.09E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1C(C(=O)CCC1)CC2C(=O)CCCC2=O
(2)InChI: InChI=1S/C13H16O4/c14-10-3-1-4-11(15)8(10)7-9-12(16)5-2-6-13(9)17/h8-9H,1-7H2
(3)InChIKey: ILUMEPMGPCKGHH-UHFFFAOYSA-N