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2306-88-9

Basic Information
CAS No.: 2306-88-9
Name: FEMA 2811
Article Data: 124
Molecular Structure:
Molecular Structure of 2306-88-9 (FEMA 2811)
Formula: C16H32O2
Molecular Weight: 256.429
Synonyms: Caprylicacid, octyl ester (4CI);1-Octanol octanoate;1-Octyl octanoate;Estol 1540EHC;NSC 23957;Octyl caprylate;Octyl octanoate;n-Octyl caprylate;n-Octyln-octanoate;
EINECS: 218-980-5
Density: 0.865 g/cm3
Melting Point: -18 °C(lit.)
Boiling Point: 305.5 °C at 760 mmHg
Flash Point: 139.8 °C
Appearance: colorless clear liquid
PSA: 26.30000
LogP: 5.25060
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Specification

This chemical is called Octanoic acid, octylester, and it's also named as Octyl octanoate. With the molecular formula of C16H32O2, its molecular weight is 256.42. The CAS registry number of this chemical is 2306-88-9.

Other characteristics of the Octanoic acid, octylester can be summarised as followings: (1)ACD/LogP: 7.09; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.08; (4)ACD/LogD (pH 7.4): 7.08; (5)ACD/BCF (pH 5.5): 142644.31; (6)ACD/BCF (pH 7.4): 142644.31; (7)ACD/KOC (pH 5.5): 170212.84; (8)ACD/KOC (pH 7.4): 170212.84; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.439; (14)Molar Refractivity: 77.94 cm3; (15)Molar Volume: 296.1 cm3; (16)Polarizability: 30.9×10-24cm3; (17)Surface Tension: 30 dyne/cm; (18)Density: 0.865 g/cm3; (19)Flash Point: 139.8 °C; (20)Enthalpy of Vaporization: 54.6 kJ/mol; (21)Boiling Point: 305.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000817 mmHg at 25°C.

Production method of this chemical: The Octanoic acid, octylester could be obtained by the reactant of octan-1-ol. This reaction needs the reagents of Pb(OAc)4 and KBr. The yield is 83 %. In addition, this reaction should be taken for 4 hours at the temperature of 20 °C.

The Octanoic acid, octylester could be obtained by the reactant of octan-1-ol

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(OCCCCCCCC)CCCCCCC
2.InChI: InChI=1/C16H32O2/c1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2/h3-15H2,1-2H3
3.InChIKey: DJNTZVRUYMHBTD-UHFFFAOYAG