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18312-32-8

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Basic Information
CAS No.: 18312-32-8
Name: docosyl (Z)-docos-13-enoate
Molecular Structure:
Molecular Structure of 18312-32-8 (docosyl (Z)-docos-13-enoate)
Formula: C44H86O2
Molecular Weight: 647.15244
Synonyms: 13-Docosenoicacid, docosyl ester, (Z)- (8CI);1-Docosanol, 13-docosenoate, (Z)-;Behenylerucate;
EINECS: 242-201-8
Density: 0.86 g/cm3
Boiling Point: 669.1 °C at 760 mmHg
Flash Point: 12.8 °C
PSA: 26.30000
LogP: 15.94940
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  • 13-Docosenoic acid,docosyl ester, (13Z)-

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    13-Docosenoic acid,docosyl ester, (13Z)-

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Specification

The 13-Docosenoic acid,docosyl ester, (13Z)-, with the CAS registry number 18312-32-8, is also known as Docosyl (13Z)-docos-13-enoate. Its EINECS registry number is 242-201-8. This chemical's molecular formula is C44H86O2 and molecular weight is 647.15244. What's more, its IUPAC name is called Docosyl (Z)-docos-13-enoate.

Physical properties about 13-Docosenoic acid,docosyl ester, (13Z)- are: (1)ACD/LogP: 21.44; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 21.44; (4)ACD/LogD (pH 7.4): 21.44; (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: 41; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.464; (14)Molar Refractivity: 207.72 cm3; (15)Molar Volume: 751.9 cm3; (16)Surface Tension: 32.4 dyne/cm; (17)Density: 0.86 g/cm3; (18)Flash Point: 12.8 °C; (19)Enthalpy of Vaporization: 98.33 kJ/mol; (20)Boiling Point: 669.1 °C at 760 mmHg; (21)Vapour Pressure: 9.16E-18 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCC\C=C/CCCCCCCC
(2) InChI: InChI=1/C44H86O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-43H2,1-2H3/b20-18-
(3) InChIKey: MQSDOCWFPKXZGN-ZZEZOPTABB