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Octadecanoic acid,octyl ester

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Name

Octadecanoic acid,octyl ester

EINECS 203-666-2
CAS No. 109-36-4 Density 0.86 g/cm3
PSA 26.30000 LogP 9.15160
Solubility N/A Melting Point 43-44 °C
Formula C26H52O2 Boiling Point 438.7 °C at 760 mmHg
Molecular Weight 396.698 Flash Point 225.6 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 109-36-4 (OCTYL STEARATE) Hazard Symbols N/A
Synonyms

Stearicacid, octyl ester (6CI,7CI,8CI);NJLUB OS;Octyl octadecanoate;Octyl stearate;n-Octyl stearate;

Article Data 14

Octadecanoic acid,octyl ester 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

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