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85263-74-7

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Basic Information
CAS No.: 85263-74-7
Name: benzyl docosanoate
Article Data: 2
Molecular Structure:
Molecular Structure of 85263-74-7 (benzyl docosanoate)
Formula: C29H50O2
Molecular Weight: 430.715
Synonyms: Benzylbehenate;Benzyl docosanoate;
EINECS: 286-552-5
Density: 0.911 g/cm3
Boiling Point: 510.5 °C at 760 mmHg
Flash Point: 89.9 °C
PSA: 26.30000
LogP: 9.55170
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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