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Basic Information
CAS No.: 131154-74-0
Name: Tridecyl erucate
Molecular Structure:
Molecular Structure of 131154-74-0 (Tridecyl erucate)
Formula: C35H68O2
Molecular Weight: 520.91322
Synonyms: Erucic acid tridecyl ester;
Density: 0.863 g/cm3
Boiling Point: 573.1 °C at 760 mmHg
Flash Point: 51.3 °C
PSA: 26.30000
LogP: 12.43850
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Specification

The Tridecyl erucate, with the CAS registry number of 131154-74-0, is also known as Erucic acid tridecyl ester. Its molecular formula is C35H68O2 and molecular weight is 520.91322. What's more, its IUPAC name is Tridecyl (Z)-docos-13-enoate. This chemical's classification codes are TSCA Flag P [A commenced PMN (Premanufacture Notice) substance], TSCA UVCB.

Physical properties about the Tridecyl erucate are: (1)ACD/LogP: 16.66; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 16.66; (4)ACD/LogD (pH 7.4): 16.66; (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: 32; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.462; (14)Molar Refractivity: 166.03 cm3; (15)Molar Volume: 603.3 cm3; (16)Surface Tension: 32.1 dyne/cm; (17)Density: 0.863 g/cm3; (18)Flash Point: 51.3 °C; (19)Enthalpy of Vaporization: 85.9 kJ/mol; (20)Boiling Point: 573.1 °C at 760 mmHg; (21)Vapour Pressure: 3.84E-13 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCCCCCCCCCCCC)CCCCCCCCCCC\C=C/CCCCCCCC
(2) InChI: InChI=1/C35H68O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35(36)37-34-32-30-28-26-24-14-12-10-8-6-4-2/h16-17H,3-15,18-34H2,1-2H3/b17-16-
(3) InChIKey: BGNWQYFHLCCUTB-MSUUIHNZBQ