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| CAS No.: | 7299-99-2 |
|---|---|
| Name: | Pentaerythritol tetra(2-ethylhexanoate) |
| Molecular Structure: | |
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| Formula: | C37H68O8 |
| Molecular Weight: | 640.942 |
| Synonyms: | 2-Ethylhexanoic acid, 2,2-bis(((1-oxo-2-ethylhexyl)oxy)methyl)-1,3-propanediyl ester; |
| EINECS: | 230-743-8 |
| Density: | 0.978 g/cm3 |
| Boiling Point: | 647.7 °C at 760 mmHg |
| Flash Point: | 257.3 °C |
| Solubility: | 400ng/L at 20℃ |
| PSA: | 105.20000 |
| LogP: | 9.01120 |
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Specification
The Pentaerythritol tetra(2-ethylhexanoate), with the CAS registry number 7299-99-2, is also known as 2-Ethylhexanoic acid, 2,2-bis(((1-oxo-2-ethylhexyl)oxy)methyl)-1,3-propanediyl ester. Its EINECS registry number is 230-743-8. This chemical's molecular formula is C37H68O8 and molecular weight is 640.93. What's more, both its IUPAC name and systematic name are the same which is called 3-[(2-Ethylhexanoyl)oxy]-2,2-bis{[(2-ethylhexanoyl)oxy]methyl}propyl 2-ethylhexanoate.
Physical properties about Pentaerythritol tetra(2-ethylhexanoate) are: (1)ACD/LogP: 12.02; (2)#of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 12.02; (4)ACD/LogD (pH 7.4): 12.02; (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: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 32; (12)Polar Surface Area: 105.2 Å2; (13)Index of Refraction: 1.463; (14)Molar Refractivity: 180.36 cm3; (15)Molar Volume: 654.7 cm3; (16)Surface Tension: 34.5 dyne/cm; (17)Density: 0.978 g/cm3; (18)Flash Point: 257.3 °C; (19)Enthalpy of Vaporization: 95.51 kJ/mol; (20)Boiling Point: 647.7 °C at 760 mmHg; (21)Vapour Pressure: 1.15E-16 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC(COC(=O)C(CC)CCCC)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC)C(CC)CCCC
(2) InChI: InChI=1/C37H68O8/c1-9-17-21-29(13-5)33(38)42-25-37(26-43-34(39)30(14-6)22-18-10-2,27-44-35(40)31(15-7)23-19-11-3)28-45-36(41)32(16-8)24-20-12-4/h29-32H,9-28H2,1-8H3
(3) InChIKey: DRRMRHKHTQRWMB-UHFFFAOYAY