Pentaerythrityl distearate supplier

Name
PENTAERYTHRITOL DISTEARATE
EINECS 235-991-0
CAS No. 13081-97-5
Article Data3
CAS DataBase
Density 0.945 g/cm³
Solubility
Melting Point 72 °C
Formula C₄₁H₈₀O₆
Boiling Point 680.8 °C at 760 mmHg
Molecular Weight 669.083
Flash Point 183.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 93.06000
LogP 11.56680

Synthetic route

: 115-77-5
Pentaerythritol

: 57-11-4
stearic acid

: 13081-97-5
O,O'-distearoyl-pentaerythritol

Conditions

Conditions	Yield
at 215℃;
With tin(ll) chloride at 150 - 220℃; for 2.5h; Reagent/catalyst; Temperature;

O,O'-benzylidene-O'',O'''-distearoyl-pentaerythritol: O,O'-benzylidene-O'',O'''-distearoyl-pentaerythritol

: 13081-97-5
O,O'-distearoyl-pentaerythritol

Conditions

Conditions	Yield
With ethanol; palladium Hydrogenation;

: 13081-97-5
O,O'-distearoyl-pentaerythritol

: C59H116O13P2

Conditions

Conditions	Yield
With phosphoric acid; triethyl phosphite at 100 - 200℃; for 2.5h; Inert atmosphere;

Pentaerythrityl distearate Specification

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

Product Name

PENTAERYTHRITOL DISTEARATE

Synthetic route

Pentaerythrityl distearate Specification

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