Name: 2-ethylhexyl octanoate
SKU: 63321-70-0

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Basic Information

Molecular Structure:
CAS No.:	63321-70-0
Name:	2-ethylhexyl octanoate

Formula:	C₁₆H₃₂O₂
Molecular Weight:	256.429
Synonyms:	2-Ethyl-1-hexyloctanoate;2-Ethylhexyl caprylate;2-Ethylhexyl octanoate;Edenor LPL;NSC403894;Pastell 2H08;
EINECS:	264-098-9
Density:	0.864 g/cm³
Boiling Point:	296.8 °C at 760 mmHg
Flash Point:	134.7 °C
PSA:	26.30000
LogP:	5.10650

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Specification

The CAS register number of Octanoic acid,2-ethylhexyl ester is 63321-70-0. It also can be called as 2-Ethyl-1-hexyloctanoate and the systematic name about this chemical is 2-ethylhexyl octanoate. The molecular formula about this chemical is C₁₆H₃₂O₂ and the molecular weight is 256.42408.

Physical properties about Octanoic acid,2-ethylhexyl ester are: (1)ACD/LogP: 6.90; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.9; (4)ACD/LogD (pH 7.4): 6.9; (5)ACD/BCF (pH 5.5): 103382.43; (6)ACD/BCF (pH 7.4): 103382.43; (7)ACD/KOC (pH 5.5): 135182.33; (8)ACD/KOC (pH 7.4): 135182.33; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 13; (11)Polar Surface Area: 26.3 Å²; (12)Index of Refraction: 1.438; (13)Molar Refractivity: 77.9 cm³; (14)Molar Volume: 296.5 cm³; (15)Polarizability: 30.88x10^-24cm³; (16)Surface Tension: 29.4 dyne/cm; (17)Density: 0.864 g/cm³; (18)Flash Point: 134.7 °C; (19)Enthalpy of Vaporization: 53.66 kJ/mol; (20)Boiling Point: 296.8 °C at 760 mmHg; (21)Vapour Pressure: 0.0014 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC(CCCC)CC)CCCCCCC
(2)InChI: InChI=1/C16H32O2/c1-4-7-9-10-11-13-16(17)18-14-15(6-3)12-8-5-2/h15H,4-14H2,1-3H3
(3)InChIKey: HPUAIVNIHNEYPO-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C16H32O2/c1-4-7-9-10-11-13-16(17)18-14-15(6-3)12-8-5-2/h15H,4-14H2,1-3H3
(5)Std. InChIKey: HPUAIVNIHNEYPO-UHFFFAOYSA-N