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26401-35-4

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Basic Information
CAS No.: 26401-35-4
Name: diisotridecyl adipate
Molecular Structure:
Molecular Structure of 26401-35-4 (diisotridecyl adipate)
Formula: C32H62O4
Molecular Weight: 510.83228
Synonyms: Adipicacid, diisotridecyl ester (8CI);Hexanedioic acid, diisotridecyl ester (9CI);Isotridecyl alcohol, adipate (2:1) (8CI);Diisotridecyl adipate;
EINECS: 247-660-8
Density: 0.904 g/cm3
Boiling Point: 490.5 °C at 760 mmHg
Flash Point: 218.4 °C
Solubility: 700-1000ng/L at 20℃
PSA: 52.60000
LogP: 9.96700
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Specification

The Hexanedioic acid,1,6-diisotridecyl ester, with the CAS registry number 26401-35-4, is also known as Diisotridecyl adipate and Adipic acid ditridecyl ester. Its EINECS registry number is 247-660-8. This chemical's molecular formula is C32H62O4 and molecular weight is 510.83228. What's more, both its IUPAC name and systematic name are the same which is called Bis(11-methyldodecyl) hexanedioate.

Physical properties about Hexanedioic acid,1,6-diisotridecyl ester are: (1)ACD/LogP: 13.42; (2)#of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 13.41; (4)ACD/LogD (pH 7.4): 13.41; (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: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 29; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.457; (14)Molar Refractivity: 153.76 cm3; (15)Molar Volume: 564.4 cm3; (16)Polarizability: 60.95×10-24cm3; (17)Surface Tension: 32.6 dyne/cm; (18)Density: 0.904 g/cm3; (19)Flash Point: 218.4 °C; (20)Enthalpy of Vaporization: 75.7 kJ/mol; (21)Boiling Point: 490.5 °C at 760 mmHg ; (22)Vapour Pressure: 9.11E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCCCCCCCCCC(C)C)CCCCC(=O)OCCCCCCCCCCC(C)C
(2) InChI: InChI=1/C32H62O4/c1-29(2)23-17-13-9-5-7-11-15-21-27-35-31(33)25-19-20-26-32(34)36-28-22-16-12-8-6-10-14-18-24-30(3)4/h29-30H,5-28H2,1-4H3
(3) InChIKey: WPUKZOKYKHYASK-UHFFFAOYAU