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CAS No.: | 25151-96-6 |
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Name: | PENTAERYTHRITOL DIOLEATE |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C41H76O6 |
Molecular Weight: | 665.051 |
Synonyms: | 9-Octadecenoicacid (9Z)-, 2,2-bis(hydroxymethyl)-1,3-propanediyl ester (9CI);Oleic acid,2,2-bis(hydroxymethyl)trimethylene ester (7CI,8CI);Pentaerythritol, dioleate(8CI);(Z)-9-Octadecenoic acid, 2,2-bis(hydroxymethyl)-1,3-propanediyl ester;Pentaerythrityl dioleate;9-Octadecenoicacid (Z)-, 2,2-bis(hydroxymethyl)-1,3-propanediyl ester; |
EINECS: | 246-665-2 |
Density: | 0.957 g/cm3 |
Boiling Point: | 688.227 °C at 760 mmHg |
Flash Point: | 187.777 °C |
PSA: | 93.06000 |
LogP: | 11.11880 |
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The 9-Octadecenoic acid, 2,2-bis(hydroxymethyl)-1,3-propanediylester is an organic compound with the formula C41H76O6. The IUPAC name of this chemical is [2,2-bis(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate. With the CAS registry number 25151-96-6, it is also named as Pentaerythritol Dioleate.
Physical properties about 9-Octadecenoic acid, 2,2-bis(hydroxymethyl)-1,3-propanediylester are: (1)ACD/LogP: 14.62; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 16; (4)ACD/LogD (pH 7.4): 16; (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: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 40; (12)Polar Surface Area: 93.06 Å2; (13)Index of Refraction: 1.484; (14)Molar Refractivity: 198.697 cm3; (15)Molar Volume: 694.566 cm3; (16)Polarizability: 78.77×10-24cm3; (17)Surface Tension: 37.237 dyne/cm; (18)Density: 0.957 g/cm3; (19)Flash Point: 187.777 °C; (20)Enthalpy of Vaporization: 115.379 kJ/mol; (21)Boiling Point: 688.227 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)(CO)CO)CCCCCCC\C=C/CCCCCCCC
(2)InChI: InChI=1/C41H76O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)46-37-41(35-42,36-43)38-47-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42-43H,3-16,21-38H2,1-2H3/b19-17-,20-18-
(3)InChIKey: BJXXCOMGRRCAGN-CLFAGFIQBU
(4)Std. InChI: InChI=1S/C41H76O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)46-37-41(35-42,36-43)38-47-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42-43H,3-16,21-38H2,1-2H3/b19-17-,20-18-
(5)Std. InChIKey: BJXXCOMGRRCAGN-CLFAGFIQSA-N