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137407-31-9

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Basic Information
CAS No.: 137407-31-9
Name: 4-(6-Hydroxyhexyloxy)benzoic acid 4-methoxyphenyl ester
Article Data: 3
Molecular Structure:
Molecular Structure of 137407-31-9 (4-(6-Hydroxyhexyloxy)benzoic acid 4-methoxyphenyl ester)
Formula: C20H24O5
Molecular Weight: 344.408
Synonyms: Hydroxyhexyloxybenzoicacidmethoxyphenylester;Benzoic acid, 4-[(6-hydroxyhexyl)oxy]-, 4-methoxyphenyl ester;4-Methoxyphenyl 4-[(6-hydroxyhexyl)oxy]benzoate;
Density: 1.145 g/cm3
Melting Point: 100 °C
Boiling Point: 517.252 °C at 760 mmHg
Flash Point: 180.569 °C
PSA: 64.99000
LogP: 3.84590
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Specification

The systematic name of 4-(6-Hydroxyhexyloxy)benzoic acid 4-methoxyphenyl ester is (4-Methoxyphenyl) 4-(6-hydroxyhexoxy)benzoate. With the CAS registry number 137407-31-9, it is also named as Benzoic acid, 4-[(6-hydroxyhexyl)oxy]-, 4-methoxyphenyl ester. The product's categories are Functional Materials; Liquid Crystals & Related Compounds; Phenyl Esters (Liquid Crystals). In addition, its molecular formula is C20H24O5 and its molecular weight is 344.40. 

The other characteristics of 4-(6-Hydroxyhexyloxy)benzoic acid 4-methoxyphenyl ester can be summarized as: (1)ACD/LogP: 4.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.12; (4)ACD/LogD (pH 7.4): 4.12; (5)ACD/BCF (pH 5.5): 796.79; (6)ACD/BCF (pH 7.4): 796.79; (7)ACD/KOC (pH 5.5): 4153.201; (8)ACD/KOC (pH 7.4): 4153.201; (9)H bond acceptors: 5; (10)H bond donors: 1; (11)Freely Rotating Bonds: 12; (12)Polar Surface Area: 64.99 Å2; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 95.954 cm3; (15)Molar Volume: 300.895 cm3; (16)Polarizability: 38.039×10-24cm3; (17)Surface Tension: 43.708 dyne/cm; (18)Density: 1.145 g/cm3; (19)Flash Point: 180.569 °C; (20)Melting Point: 100 °C; (21)Enthalpy of Vaporization: 83.122 kJ/mol; (22)Boiling Point: 517.252 °C at 760 mmHg; (23)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:COc1ccc(cc1)OC(=O)c2ccc(cc2)OCCCCCCO
(2)InChI:InChI=1/C20H24O5/c1-23-17-10-12-19(13-11-17)25-20(22)16-6-8-18(9-7-16)24-15-5-3-2-4-14-21/h6-13,21H,2-5,14-15H2,1H3
(3)InChIKey:KTTALHXKXPIECT-UHFFFAOYAN
(4)Std. InChI:InChI=1S/C20H24O5/c1-23-17-10-12-19(13-11-17)25-20(22)16-6-8-18(9-7-16)24-15-5-3-2-4-14-21/h6-13,21H,2-5,14-15H2,1H3
(5)Std. InChIKey:KTTALHXKXPIECT-UHFFFAOYSA-N