9-Octadecenoic acid, 2,2-bis(hydroxymethyl)-1,3-propanediylester supplier

Name
PENTAERYTHRITOL DIOLEATE
EINECS 246-665-2
CAS No. 25151-96-6
Article Data5
CAS DataBase
Density 0.957 g/cm³
Solubility
Melting Point
Formula C₄₁H₇₆O₆
Boiling Point 688.227 °C at 760 mmHg
Molecular Weight 665.051
Flash Point 187.777 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 93.06000
LogP 11.11880

9-Octadecenoic acid, 2,2-bis(hydroxymethyl)-1,3-propanediylester Specification

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

Product Name

PENTAERYTHRITOL DIOLEATE

9-Octadecenoic acid, 2,2-bis(hydroxymethyl)-1,3-propanediylester Specification

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