Name: 2-n-Octyloxybenzoic acid
SKU: 27830-12-2

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Basic Information

Molecular Structure:
CAS No.:	27830-12-2
Name:	2-n-Octyloxybenzoic acid
Article Data:	4

Formula:	C₁₅H₂₂O₃
Molecular Weight:	250.338
Synonyms:	Benzoicacid, o-(octyloxy)- (8CI);
Density:	1.037 g/cm³
Boiling Point:	376.923 °C at 760 mmHg
Flash Point:	133.565 °C
PSA:	46.53000
LogP:	4.12410

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Specification

The 2-n-Octyloxybenzoic acid, with the CAS registry number 27830-12-2, is also known as Benzoic acid, 2-(octyloxy)-. It belongs to the product categories of Acids & Esters; Anisoles, Alkyloxy Compounds & Phenylacetates. This chemical's molecular formula is C₁₅H₂₂O₃ and molecular weight is 250.33. What's more, its systematic name is 2-(Octyloxy)benzoic acid.

Physical properties of 2-n-Octyloxybenzoic acid are: (1)ACD/LogP: 5.214; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.21; (4)ACD/LogD (pH 7.4): 2.13; (5)ACD/BCF (pH 5.5): 53.56; (6)ACD/BCF (pH 7.4): 4.46; (7)ACD/KOC (pH 5.5): 162.05; (8)ACD/KOC (pH 7.4): 13.48; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 46.53 Å²; (13)Index of Refraction: 1.51; (14)Molar Refractivity: 72.291 cm³; (15)Molar Volume: 241.513 cm³; (16)Polarizability: 28.659×10^-24cm³; (17)Surface Tension: 39.3 dyne/cm; (18)Density: 1.037 g/cm³; (19)Flash Point: 133.565 °C; (20)Enthalpy of Vaporization: 65.892 kJ/mol; (21)Boiling Point: 376.923 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)c1ccccc1OCCCCCCCC
(2)Std. InChI: InChI=1S/C15H22O3/c1-2-3-4-5-6-9-12-18-14-11-8-7-10-13(14)15(16)17/h7-8,10-11H,2-6,9,12H2,1H3,(H,16,17)
(3)Std. InChIKey: VSDNNWKISVRDNT-UHFFFAOYSA-N