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CAS No.: | 13081-97-5 |
---|---|
Name: | PENTAERYTHRITOL DISTEARATE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C41H80O6 |
Molecular Weight: | 669.083 |
Synonyms: | Stearic acid, 2,2-bis(hydroxymethyl)trimethyleneester (6CI,7CI,8CI);Pentaerythritol, distearate (8CI);Atmer 182;Cutina PES;KB 1-15;KB 110;KB 110 (bulking agent);KB 115;Nissan Unister H 476D;Pentaerythrityl distearate;Unister H 476D; |
EINECS: | 235-991-0 |
Density: | 0.945 g/cm3 |
Melting Point: | 72 °C |
Boiling Point: | 680.8 °C at 760 mmHg |
Flash Point: | 183.7 °C |
PSA: | 93.06000 |
LogP: | 11.56680 |
Conditions | Yield |
---|---|
at 215℃; | |
With tin(ll) chloride at 150 - 220℃; for 2.5h; Reagent/catalyst; Temperature; |
O,O'-distearoyl-pentaerythritol
Conditions | Yield |
---|---|
With ethanol; palladium Hydrogenation; |
O,O'-distearoyl-pentaerythritol
Conditions | Yield |
---|---|
With phosphoric acid; triethyl phosphite at 100 - 200℃; for 2.5h; Inert atmosphere; |
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The Octadecanoic acid,1,1'-[2,2-bis(hydroxymethyl)-1,3-propanediyl] ester, with the CAS registry number 13081-97-5, is also known as 2,2-Bis(hydroxymethyl)propane-1,3-diyl dioctadecanoate. Its EINECS registry number is 235-991-0. This chemical's molecular formula is C41H80O6 and molecular weight is 669.07. What's more, its IUPAC name is called [2,2-Bis(hydroxymethyl)-3-octadecanoyloxypropyl] octadecanoate.
Physical properties about Octadecanoic acid,1,1'-[2,2-bis(hydroxymethyl)-1,3-propanediyl] ester are: (1)ACD/LogP: 16.80; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 16.8; (4)ACD/LogD (pH 7.4): 16.8; (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: 42; (12)Polar Surface Area: 71.06 Å2; (13)Index of Refraction: 1.473; (14)Molar Refractivity: 198.58 cm3; (15)Molar Volume: 707.3 cm3; (16)Surface Tension: 36.7 dyne/cm; (17)Density: 0.945 g/cm3; (18)Flash Point: 183.7 °C; (19)Enthalpy of Vaporization: 114.27 kJ/mol; (20)Boiling Point: 680.8 °C at 760 mmHg; (21)Vapour Pressure: 1.82E-21 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC(COC(=O)CCCCCCCCCCCCCCCCC)(CO)CO)CCCCCCCCCCCCCCCCC
(2) InChI: InChI=1S/C41H80O6/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/h42-43H,3-38H2,1-2H3
(3) InChIKey: FSEJJKIPRNUIFL-UHFFFAOYSA-N