Basic information
- Name:
Decanedioic acid,1,10-dioctyl ester
- Superlist Name:
- Dioctyl sebacate
- CAS No.:
2432-87-3
- Molecular Structure:
- Formula:
- C26H50O4
- Molecular Weight:
- 426.67
- Synonyms:
- Decanedioicacid, dioctyl ester (9CI);Sebacic acid, dioctyl ester (6CI,8CI);Di-n-octylsebacate;Dioctyl decanedioate;NSC 16205;W 280;W 280(plasticizer);Witamol 500;
- EINECS:
- 219-411-3
- Density:
- 0.918 g/cm3
- Boiling Point:
- 442 °C at 760 mmHg
- Flash Point:
- 198.4 °C
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Specification
The Decanedioic acid,1,10-dioctyl ester, with the CAS registry number 2432-87-3, is also known as Octyl sebacate. Its EINECS registry number is 219-411-3. This chemical's molecular formula is C26H50O4 and molecular weight is 426.6728. Its IUPAC name is called dioctyl decanedioate.
Physical properties of Decanedioic acid,1,10-dioctyl ester: (1)ACD/LogP: 10.23; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.23; (4)ACD/LogD (pH 7.4): 10.23; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 8703213; (8)ACD/KOC (pH 7.4): 8703213; (9)#H bond acceptors: 4; (10)#Freely Rotating Bonds: 25; (11)Index of Refraction: 1.454; (12)Molar Refractivity: 126.05 cm3; (13)Molar Volume: 464.6 cm3; (14)Surface Tension: 33.2 dyne/cm; (15)Density: 0.918 g/cm3; (16)Flash Point: 198.4 °C; (17)Enthalpy of Vaporization: 69.94 kJ/mol; (18)Boiling Point: 442 °C at 760 mmHg; (19)Vapour Pressure: 5.21E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC
(2)InChI: InChI=1S/C26H50O4/c1-3-5-7-9-15-19-23-29-25(27)21-17-13-11-12-14-18-22-26(28)30-24-20-16-10-8-6-4-2/h3-24H2,1-2H3
(3)InChIKey: MIMDHDXOBDPUQW-UHFFFAOYSA-N