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109-36-4

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Basic Information
CAS No.: 109-36-4
Name: OCTYL STEARATE
Article Data: 14
Molecular Structure:
Molecular Structure of 109-36-4 (OCTYL STEARATE)
Formula: C26H52O2
Molecular Weight: 396.698
Synonyms: Stearicacid, octyl ester (6CI,7CI,8CI);NJLUB OS;Octyl octadecanoate;Octyl stearate;n-Octyl stearate;
EINECS: 203-666-2
Density: 0.86 g/cm3
Melting Point: 43-44 °C
Boiling Point: 438.7 °C at 760 mmHg
Flash Point: 225.6 °C
PSA: 26.30000
LogP: 9.15160
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Specification

The CAS register number of Octadecanoic acid,octyl ester is 109-36-4. It also can be called as Octyl stearate and the IUPAC name about this chemical is octyl octadecanoate. The molecular formula about this chemical is C26H52O2 and the molecular weight is 396.69.

Physical properties about Octadecanoic acid,octyl ester are: (1)ACD/LogP: 12.40; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 12.4; (4)ACD/LogD (pH 7.4): 12.4; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 24; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.451; (13)Molar Refractivity: 124.27 cm3; (14)Molar Volume: 461.1 cm3; (15)Polarizability: 49.26x10-24cm3; (16)Surface Tension: 31.3 dyne/cm; (17)Density: 0.86 g/cm3; (18)Flash Point: 225.6 °C; (19)Enthalpy of Vaporization: 69.55 kJ/mol; (20)Boiling Point: 438.7 °C at 760 mmHg; (21)Vapour Pressure: 6.79E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCCCCC)CCCCCCCCCCCCCCCCC
(2)InChI: InChI=1/C26H52O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25-23-21-10-8-6-4-2/h3-25H2,1-2H3
(3)InChIKey: IIGMITQLXAGZTL-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C26H52O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25-23-21-10-8-6-4-2/h3-25H2,1-2H3
(5)Std. InChIKey: IIGMITQLXAGZTL-UHFFFAOYSA-N