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| CAS No.: | 62125-22-8 |
|---|---|
| Name: | Pentaerythityl tetraisostearate |
| Molecular Structure: | |
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| Formula: | C77H148O8 |
| Molecular Weight: | 1202.02 |
| Synonyms: | Isooctadecanoicacid, 2,2-bis[[(1-oxoisooctadecyl)oxy]methyl]-1,3-propanediyl ester (9CI);Crodamol PTIS;Hest P 4IS;KAK-PTI;Pentaerythritol tetraisooctanoate;Pentaerythritol tetraisostearate;Pentaerythrityl tetraisostearate;Pentara N408;Priolube 3987;Prisorine 3631;Salacos 5418V; |
| EINECS: | 263-423-1 |
| Density: | 0.914 g/cm3 |
| Boiling Point: | 990.5 °C at 760 mmHg |
| Flash Point: | 339.5 °C |
| PSA: | 105.20000 |
| LogP: | 24.61520 |
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Specification
The CAS register number of Pentaerythityl tetraisostearate is 62125-22-8. It also can be called as Isooctadecanoic acid, 1,1'-(2,2-bis(((1-oxoisooctadecyl)oxy)methyl)-1,3-propanediyl) ester and the IUPAC name about this chemical is [3-(16-methylheptadecanoyloxy)-2,2-bis(16-methylheptadecanoyloxymethyl)propyl] 16-methylheptadecanoate. The molecular formula about this chemical is C77H148O8 and molecular weight is 1202.02. Classification code about this chemical is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance].
Physical properties about Pentaerythityl tetraisostearate are: (1)ACD/LogP: 33.27; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 33.27; (4)ACD/LogD (pH 7.4): 33.27; (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)#Freely Rotating Bonds: 72; (11)Polar Surface Area: 105.2Å2; (12)Index of Refraction: 1.468; (13)Molar Refractivity: 365.67 cm3; (14)Molar Volume: 1315 cm3; (15)Polarizability: 144.96x10-24cm3; (16)Surface Tension: 34.1 dyne/cm; (17)Enthalpy of Vaporization: 144.64 kJ/mol; (18)Boiling Point: 990.5 °C at 760 mmHg、.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C)CCCCCCCCCCCCCCC(C)C
(2)InChI: InChI=1/C77H148O8/c1-69(2)57-49-41-33-25-17-9-13-21-29-37-45-53-61-73(78)82-65-77(66-83-74(79)62-54-46-38-30-22-14-10-18-26-34-42-50-58-70(3)4,67-84-75(80)63-55-47-39-31-23-15-11-19-27-35-43-51-59-71(5)6)68-85-76(81)64-56-48-40-32-24-16-12-20-28-36-44-52-60-72(7)8/h69-72H,9-68H2,1-8H3
(3)InChIKey: LPGFSDGXTDNTCB-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C77H148O8/c1-69(2)57-49-41-33-25-17-9-13-21-29-37-45-53-61-73(78)82-65-77(66-83-74(79)62-54-46-38-30-22-14-10-18-26-34-42-50-58-70(3)4,67-84-75(80)63-55-47-39-31-23-15-11-19-27-35-43-51-59-71(5)6)68-85-76(81)64-56-48-40-32-24-16-12-20-28-36-44-52-60-72(7)8/h69-72H,9-68H2,1-8H3
(5)Std. InChIKey: LPGFSDGXTDNTCB-UHFFFAOYSA-N