CAS No.52899-68-0,4-(4-HEXYLOXYBENZOYLOXY)BENZOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	52899-68-0
Name:	4-(4-HEXYLOXYBENZOYLOXY)BENZOIC ACID
Article Data:	10

Formula:	C₂₀H₂₂O₅
Molecular Weight:	342.392
Synonyms:	4-(4-Hexyloxybenzoyloxy)benzoicacid;4-(4-Hexyloxyphenylcarbonyloxy)benzoic acid;p-(p-Hexyloxybenzoyloxy)benzoicacid;p-Carboxyphenyl p-(hexyloxy)benzoate;4-Carboxyphenyl 4-hexyloxybenzoate;
EINECS:	258-246-1
Density:	1.172 g/cm³
Boiling Point:	516.2 °C at 760 mmHg
Flash Point:	181.1 °C
PSA:	72.83000
LogP:	4.56310

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Specification

The Benzoic acid,4-(hexyloxy)-, 4-carboxyphenyl ester, with the CAS registry number 52899-68-0, is also known as p-(p-Hexyloxybenzoyloxy)benzoicacid. This chemical's molecular formula is C₂₀H₂₂O₅ and molecular weight is 342.39. What's more, its systematic name is 4-{[4-(Hexyloxy)benzoyl]oxy}benzoic acid and its EINECS number is 258-246-1.

Physical properties of Benzoic acid,4-(hexyloxy)-, 4-carboxyphenyl ester are: (1)ACD/LogP: 6.34; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.84; (4)ACD/LogD (pH 7.4): 3.39; (5)ACD/BCF (pH 5.5): 1234.6; (6)ACD/BCF (pH 7.4): 43.14; (7)ACD/KOC (pH 5.5): 2133; (8)ACD/KOC (pH 7.4): 74.53; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 61.83 Å²; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 94.67 cm³; (15)Molar Volume: 291.9 cm³; (16)Polarizability: 37.53×10^-24cm³; (17)Surface Tension: 46.5 dyne/cm; (18)Density: 1.172 g/cm³; (19)Flash Point: 181.1 °C; (20)Enthalpy of Vaporization: 82.99 kJ/mol; (21)Boiling Point: 516.2 °C at 760 mmHg; (22)Vapour Pressure: 1.76E-11 mmHg at 25°C.

Uses of Benzoic acid,4-(hexyloxy)-, 4-carboxyphenyl ester: it can be used to produce (S)-1-(benzyloxycarbonyl)-2-methylpropyl 4-(4-hexoxybenxoyloxy)benzoate at the ambient temperature. It will need reagents DCC, 4-(N-pyrrolidino)pyridine and solvent CH₂Cl₂ with the reaction time of 6 hours. The yield is about 79%.

Benzoic acid,4-(hexyloxy)-, 4-carboxyphenyl ester can be used to produce (S)-1-(benzyloxycarbonyl)-2-methylpropyl 4-(4-hexoxybenxoyloxy)benzoate at the ambient temperature

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=O)O
(2)InChI: InChI=1S/C20H22O5/c1-2-3-4-5-14-24-17-10-8-16(9-11-17)20(23)25-18-12-6-15(7-13-18)19(21)22/h6-13H,2-5,14H2,1H3,(H,21,22)
(3)InChIKey: VQLWORYWCJWAAP-UHFFFAOYSA-N