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42234-04-8

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Basic Information
CAS No.: 42234-04-8
Name: dihexadecyl dodecanedioate
Molecular Structure:
Molecular Structure of 42234-04-8 (dihexadecyl dodecanedioate)
Formula: C44H86O4
Molecular Weight: 679.1512
Synonyms: Dodecanedioicacid, dihexadecyl ester (9CI);
EINECS: 255-733-0
Density: 0.891 g/cm3
Boiling Point: 611.9 °C at 760 mmHg
Flash Point: 276.1 °C
PSA: 52.60000
LogP: 14.93640
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    Dodecanedioic acid,1,12-dihexadecyl ester

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  • Dodecanedioic acid,1,12-dihexadecyl ester

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    Dodecanedioic acid,1,12-dihexadecyl ester

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  • dihexadecyl dodecanedioate

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    dihexadecyl dodecanedioate

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  • Dodecanedioic acid,1,12-dihexadecyl ester

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    Dodecanedioic acid,1,12-dihexadecyl ester

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Specification

The Dodecanedioic acid,1,12-dihexadecyl ester, with the CAS registry number 42234-04-8, is also known as Dicetyl dodecanedioate. Its EINECS registry number is 255-733-0. This chemical's molecular formula is C44H86O4 and molecular weight is 679.15124. What's more, both its IUPAC name and systematic name are the same which is called Dihexadecyl dodecanedioate.

Physical properties about Dodecanedioic acid,1,12-dihexadecyl ester are: (1)ACD/LogP: 19.79; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 19.79; (4)ACD/LogD (pH 7.4): 19.79; (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: 43; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.462; (14)Molar Refractivity: 209.44 cm3; (15)Molar Volume: 761.7 cm3; (16)Surface Tension: 33.4 dyne/cm; (17)Density: 0.891 g/cm3; (18)Flash Point: 276.1 °C; (19)Enthalpy of Vaporization: 90.85 kJ/mol; (20)Boiling Point: 611.9 °C at 760 mmHg; (21)Vapour Pressure: 6.5E-15 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCCCCCCCCCCCCCCC)CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC
(2) InChI: InChI=1/C44H86O4/c1-3-5-7-9-11-13-15-17-19-21-25-29-33-37-41-47-43(45)39-35-31-27-23-24-28-32-36-40-44(46)48-42-38-34-30-26-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3
(3) InChIKey: RCNQFTSPHJETIT-UHFFFAOYAY