CAS No.5519-23-3,4-N-DECYLOXYBENZOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5519-23-3
Name:	4-N-DECYLOXYBENZOIC ACID
Article Data:	176

Formula:	C₁₇H₂₆O₃
Molecular Weight:	278.392
Synonyms:	Benzoicacid, p-(decyloxy)- (6CI,7CI,8CI);4-(Decyloxy)benzoic acid;4-(n-Decyloxy)benzoic acid;p-(Decyloxy)benzoic acid;p-(n-Decyloxy)benzoicacid;
Density:	1.014 g/cm³
Melting Point:	94-143 °C(lit.)
Boiling Point:	403.6 °C at 760 mmHg
Flash Point:	138.7 °C
Solubility:	Soluble in water.
PSA:	46.53000
LogP:	4.90430

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Specification

The Benzoic acid,4-(decyloxy)-, with the CAS registry number 5519-23-3, has the systematic name of 4-(decyloxy)benzoic acid. It belongs to the following product categories: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic acid; Acids & Esters; Anisoles, Alkyloxy Compounds & Phenylacetates; Smectic; Liquid Crystals; Organic Electronics and Photonics. And the molecular formula of the chemical is C₁₇H₂₆O₃.

The characteristics of Benzoic acid,4-(decyloxy)- are as followings: (1)ACD/LogP: 6.74; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.68; (4)ACD/LogD (pH 7.4): 4.02; (5)ACD/BCF (pH 5.5): 6860.43; (6)CD/BCF (pH 7.4): 149.18; (7)ACD/KOC (pH 5.5): 9706.15; (8)ACD/KOC (pH 7.4): 211.06; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.505; (14)Molar Refractivity: 81.55 cm³; (15)Molar Volume: 274.5 cm³; (16)Polarizability: 32.33×10^-24cm³; (17)Surface Tension: 38.5 dyne/cm; (18)Density: 1.014 g/cm³; (19)Flash Point: 138.7 °C; (20)Enthalpy of Vaporization: 69.06 kJ/mol; (21)Boiling Point: 403.6 °C at 760 mmHg; (22)Vapour Pressure: 3.07E-07 mmHg at 25°C.

Uses of Benzoic acid,4-(decyloxy)-: It can react with 3-bromo-propene to produce 5-allyloxy-2-phenyl-[1,3]dioxane. This reaction will need reagent tetra-n-butylammonium bromide and NaH, and the menstruum dimethylformamide. The reaction time is 2 hour with temperature of 20°C, and the yield is about 92%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1ccc(OCCCCCCCCCC)cc1
(2)InChI: InChI=1/C17H26O3/c1-2-3-4-5-6-7-8-9-14-20-16-12-10-15(11-13-16)17(18)19/h10-13H,2-9,14H2,1H3,(H,18,19)
(3)InChIKey: NZNICZRIRMGOFG-UHFFFAOYAS