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Docosanoic acid, phenylmethylester

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Name

Docosanoic acid, phenylmethylester

EINECS 286-552-5
CAS No. 85263-74-7 Density 0.911 g/cm3
PSA 26.30000 LogP 9.55170
Solubility N/A Melting Point N/A
Formula C29H50O2 Boiling Point 510.5 °C at 760 mmHg
Molecular Weight 430.715 Flash Point 89.9 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 85263-74-7 (benzyl docosanoate) Hazard Symbols N/A
Synonyms

Benzylbehenate;Benzyl docosanoate;

Article Data 2

Docosanoic acid, phenylmethylester Specification

The Docosanoic acid, phenylmethylester, with the CAS registry number 85263-74-7, is also known as Behenic acid benzyl ester. Its EINECS registry number is 286-552-5. This chemical's molecular formula is C29H50O2 and molecular weight is 430.7061. What's more, both its IUPAC name and systematic name are the same which is called Benzyl docosanoate.

Physical properties about Docosanoic acid, phenylmethylester are: (1)ACD/LogP: 12.56; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 12.56; (4)ACD/LogD (pH 7.4): 12.56; (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)#H bond donors: 0; (11)#Freely Rotating Bonds: 23; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.482; (14)Molar Refractivity: 134.86 cm3; (15)Molar Volume: 472.3 cm3; (16)Surface Tension: 34.4 dyne/cm; (17)Density: 0.911 g/cm3; (18)Flash Point: 89.9 °C; (19)Enthalpy of Vaporization: 78.13 kJ/mol; (20)Boiling Point: 510.5 °C at 760 mmHg; (21)Vapour Pressure: 1.54E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCc1ccccc1)CCCCCCCCCCCCCCCCCCCCC
(2) InChI: InChI=1/C29H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(30)31-27-28-24-21-20-22-25-28/h20-22,24-25H,2-19,23,26-27H2,1H3
(3) InChIKey: FYOGVGKALAEVBF-UHFFFAOYAV

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