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13044-18-3

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Basic Information
CAS No.: 13044-18-3
Name: 4-[1-ETHYL-1-(4-HYDROXY-3,5-DIMETHYLPHENYL)PROPYL]-2,6-DIMETHYLPHENOL
Molecular Structure:
Molecular Structure of 13044-18-3 (4-[1-ETHYL-1-(4-HYDROXY-3,5-DIMETHYLPHENYL)PROPYL]-2,6-DIMETHYLPHENOL)
Formula: C21H28O2
Molecular Weight: 312.452
Synonyms: 2,6-Xylenol,4,4'-(1-ethylpropylidene)di- (7CI,8CI);3,3-Bis(3,5-dimethyl-4-hydroxyphenyl)pentane;
Density: 1.049g/cm3
Boiling Point: 446.4 °C at 760 mmHg
Flash Point: 197.8 °C
PSA: 40.46000
LogP: 5.43750
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    4-[1-ETHYL-1-(4-HYDROXY-3,5-DIMETHYLPHENYL)PROPYL]-2,6-DIMETHYLPHENOLCASAppearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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Specification

The Phenol,4,4'-(1-ethylpropylidene)bis[2,6-dimethyl-, with CAS registry number 13044-18-3, has the systematic name of 4,4'-pentane-3,3-diylbis(2,6-dimethylphenol). Besides this, it is also called 4-[1-Ethyl-1-(4-hydroxy-3,5-dimethylphenyl)propyl]-2,6-dimethylphenol. And the chemical formula of this chemical is C21H28O2.

Physical properties of Phenol,4,4'-(1-ethylpropylidene)bis[2,6-dimethyl-: (1)ACD/LogP: 6.33; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.33; (4)ACD/LogD (pH 7.4): 6.33; (5)ACD/BCF (pH 5.5): 38375.45; (6)ACD/BCF (pH 7.4): 38328.8; (7)ACD/KOC (pH 5.5): 66503.87; (8)ACD/KOC (pH 7.4): 66423.01; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 96.73 cm3; (15)Molar Volume: 297.6 cm3; (16)Polarizability: 38.34×10-24cm3; (17)Surface Tension: 40.2 dyne/cm; (18)Density: 1.049 g/cm3; (19)Flash Point: 197.8 °C; (20)Enthalpy of Vaporization: 73.17 kJ/mol; (21)Boiling Point: 446.4 °C at 760 mmHg; (22)Vapour Pressure: 1.39E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1c(cc(cc1C)C(c2cc(c(O)c(c2)C)C)(CC)CC)C
(2)InChI: InChI=1/C21H28O2/c1-7-21(8-2,17-9-13(3)19(22)14(4)10-17)18-11-15(5)20(23)16(6)12-18/h9-12,22-23H,7-8H2,1-6H3
(3)InChIKey: OJYXCTGERVXAHP-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C21H28O2/c1-7-21(8-2,17-9-13(3)19(22)14(4)10-17)18-11-15(5)20(23)16(6)12-18/h9-12,22-23H,7-8H2,1-6H3
(5)Std. InChIKey: OJYXCTGERVXAHP-UHFFFAOYSA-N