CAS 504-40-5|1,3-Distearin|2-hydroxy-3-(octadecanoyloxy)propyl octadecanoate|1,3-Dioctadecanoylglycerol|2-hydroxy-3-(octadecanoyloxy)propyl octadecanoate|1,3-Distearoylglycerol|Glyceryl 1,3-disteara...

General Information

Structure

Molecular Formula

C₃₉H₇₆O₅

Molecular Mass

625.01774

Exact Mass

624.56927553

Charge

InChI

InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3

InChIKey

IZHVBANLECCAGF-UHFFFAOYSA-N

Canonic Smiles

CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)O

Isomeric Smiles

CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)O

Calculated Properties

JChem

Acid pKa

13.631222

H Acceptors

H Donor

LogD (pH = 5.5)

13.781368

LogD (pH = 7.4)

13.781368

Log P

13.781368

Molar Refractivity

186.1029

Polarizability

74.723885

Polar Surface Area

72.83

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

1,3-Distearin1,3-Dioctadecanoylglycerol1,3-DistearoylglycerolGlyceryl 1,3-distearateGlycerol 1,3-DistearateNSC 404229Stearic Acid Diglycerin Estersn-1,3-DistearoylglycerolGlyceryl 1,3-DistearateGlyceryl 1,3-DistearateOctadecanoic Acid 2-Hydroxy-1,3-Propanediyl Ester1,3-Distearoylglycerin1,3-di-Stearin1,3-Di-O-stearoylglycerolGlycerin 1,3-Distearate

IUPAC name

2-hydroxy-3-(octadecanoyloxy)propyl octadecanoate

IUPAC Traditional name

2-hydroxy-3-(octadecanoyloxy)propyl octadecanoate

Names and Identifiers

Registration numbers

Beilstein Number

1810306

CAS Number

504-40-5

PubChem SID

24894200162226831