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15677-90-4

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Basic Information
CAS No.: 15677-90-4
Name: dibutyl dodecanedioate
Article Data: 3
Molecular Structure:
Molecular Structure of 15677-90-4 (dibutyl dodecanedioate)
Formula: C20H38O4
Molecular Weight: 342.519
Synonyms: Dodecanedioicacid, dibutyl ester (8CI,9CI);Dibutyl dodecanedioate;Vital 78;
EINECS: 239-754-2
Density: 0.936 g/cm3
Boiling Point: 375.2 °C at 760 mmHg
Flash Point: 168.2 °C
PSA: 52.60000
LogP: 5.57400
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Specification

The Dodecanedioic acid,1,12-dibutyl ester, with the CAS registry number 15677-90-4, is also known as Dodecanedioic acid, dibutyl ester. Its EINECS number is 239-754-2. This chemical's molecular formula is C20H38O4 and molecular weight is 342.5133. Its systematic name is called dibutyl dodecanedioate. 

Physical properties of Dodecanedioic acid,1,12-dibutyl ester: (1)ACD/LogP: 7.04; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.04; (4)ACD/LogD (pH 7.4): 7.04; (5)ACD/BCF (pH 5.5): 131351.45; (6)ACD/BCF (pH 7.4): 131351.45; (7)ACD/KOC (pH 5.5): 160455; (8)ACD/KOC (pH 7.4): 160455; (9)#H bond acceptors: 4; (10)#Freely Rotating Bonds: 19; (11)Index of Refraction: 1.449; (12)Molar Refractivity: 98.25 cm3; (13)Molar Volume: 365.6 cm3; (14)Surface Tension: 33.1 dyne/cm; (15)Density: 0.936 g/cm3; (16)Flash Point: 168.2 °C; (17)Enthalpy of Vaporization: 62.26 kJ/mol; (18)Boiling Point: 375.2 °C at 760 mmHg; (19)Vapour Pressure: 7.93E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCC)CCCCCCCCCCC(=O)OCCCC
(2)InChI: InChI=1/C20H38O4/c1-3-5-17-23-19(21)15-13-11-9-7-8-10-12-14-16-20(22)24-18-6-4-2/h3-18H2,1-2H3
(3)InChIKey: PYWJUJAIGZXCMW-UHFFFAOYAK