Name: 4-Hexyloxybenzoic acid
SKU: 1142-39-8

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Basic Information

Molecular Structure:
CAS No.:	1142-39-8
Name:	4-Hexyloxybenzoic acid
Article Data:	182

Formula:	C₁₃H₁₈O₃
Molecular Weight:	222.284
Synonyms:	Benzoicacid, p-(hexyloxy)- (6CI,7CI,8CI);4-n-Hexyloxybenzoic acid;NSC 28663;p-(Hexyloxy)benzoic acid;p-(n-Hexoxy)benzoic acid;p-n-Hexyloxybenzoic acid;
EINECS:	214-534-9
Density:	1.066 g/cm³
Melting Point:	105-153 °C(lit.)
Boiling Point:	347.6 °C at 760 mmHg
Flash Point:	127.4 °C
Appearance:	white crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-37/39
PSA:	46.53000
LogP:	3.34390

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Specification

The CAS registry number of Benzoic acid,4-(hexyloxy)- is 1142-39-8. Its EINECS registry number is 214-534-9. The IUPAC name is 4-hexoxybenzoic acid. In addition, the molecular formula is C₁₃H₁₈O₃ and the molecular weight is 222.28. What's more, it is a kind of white crystalline powder and belongs to the classes of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic acid; Organic acids; Acids & Esters; Anisoles, Alkyloxy Compounds & Phenylacetates; Benzoic Acids (Building Blocks for Liquid Crystals); Building Blocks for Liquid Crystals; Functional Materials.

Physical properties about this chemical are: (1)ACD/LogP: 4.62; (2)ACD/LogD (pH 5.5): 3.57; (3)ACD/LogD (pH 7.4): 1.9; (4)ACD/BCF (pH 5.5): 170.66; (5)ACD/BCF (pH 7.4): 3.68; (6)ACD/KOC (pH 5.5): 694.87; (7)ACD/KOC (pH 7.4): 14.99; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 35.53 Å²; (12)Index of Refraction: 1.516; (13)Molar Refractivity: 63.02 cm³; (14)Molar Volume: 208.4 cm³; (15)Polarizability: 24.98 ×10^-24cm³; (16)Surface Tension: 40.1 dyne/cm; (17)Density: 1.066 g/cm³; (18)Flash Point: 127.4 °C; (19)Enthalpy of Vaporization: 62.47 kJ/mol; (20)Boiling Point: 347.6 °C at 760 mmHg; (21)Vapour Pressure: 2E-05 mmHg at 25°C.

Uses of Benzoic acid,4-(hexyloxy)-: it can react with 4-hydroxy-benzaldehyde to get -(4-n-Hexyloxy-benzoyloxy)-benzaldehyd. This reaction will need reagents DCC and DMAP. The reaction is a kind of esterification reaction.

Benzoic acid,4-(hexyloxy)- can react with 4-hydroxy-benzaldehyde to get -(4-n-Hexyloxy-benzoyloxy)-benzaldehyd

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccc(OCCCCCC)cc1
(2)InChI: InChI=1/C13H18O3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3,(H,14,15)
(3)InChIKey: HBQUXMZZODHFMJ-UHFFFAOYAK