DIPENTAERYTHRITOL HEXAKIS(3-MERCAPTOPROPIONATE)

Inquiry

Molecular Formula:

C28H46O13S6

Molecular Weight:

783.05

CAS Number:

25359-71-1

Catalog Number:

25359-71-1

Product Information

Molecular Formula:

C28H46O13S6

Molecular Weight:

783.05

Description

Methyl 3-mercapto propionate is an organic substance, a colorless - very light yellow transparent liquid, soluble in many organic solvents, insoluble in water. It is a toxic substance, while methyl 3-mercapto propionate may be harmful to the environment and should be given special attention to water bodies. Used as organic synthesis intermediates; pharmaceutical intermediates.

Synonyms

DIPENTAERYTHRITOL HEXAKIS(3-MERCAPTOPROPIONATE); 2-[[3-(3-mercapto-1-oxopropoxy)-2,2-bis[(3-mercapto-1-oxopropoxy)methyl]propoxy]methyl]-2-[(3-mercapto-1-oxopropoxy)methyl]propane-1,3-diyl bis[3-mercaptopropionate]; Bis(3-mercaptopropanoic acid)2-[[3-(3-me

IUPAC Name

[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate

Canonical SMILES

C(CS)C(=O)OCC(COCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS

InChI

InChI=1S/C28H46O13S6/c29-21(1-7-42)36-15-27(16-37-22(30)2-8-43,17-38-23(31)3-9-44)13-35-14-28(18-39-24(32)4-10-45,19-40-25(33)5-11-46)20-41-26(34)6-12-47/h42-47H,1-20H2

InChI Key

YAAUVJUJVBJRSQ-UHFFFAOYSA-N

Boiling Point

828.8±65.0 °C(Predicted)

Purity

>93.0%(T)

Density

1.299±0.06 g/cm3(Predicted)

Appearance

Colorless to Light yellow to Light orange clear liquid

Refractive Index

1.5310 to 1.5360

LogP

2.15440

Safety Information

Hazards

H315:
Causes skin irritation.
H319:
Causes serious eye irritation.

Precautionary Statement

P264:
Wash thoroughly after handling.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352:
IF ON SKIN:
Wash with plenty of soap and water.
P332+P313:
If skin irritation occurs:
Get medical advice/attention.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
P362+P364:
Take off contaminated clothing. [As modified by IV ATP].
And wash it before reuse. [Added by IV ATP].

Computed Properties

XLogP3

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

782.12626856 g/mol

Monoisotopic Mass

782.12626856 g/mol

Topological Polar Surface Area

173Å²

Heavy Atom Count

Formal Charge

Complexity

785

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

Patents

Publication Number	Title	Priority Date
US-2021187922-A1	Free radical polymerizable adhesion-promoting interlayer compositions and methods of use	2019-12-19
US-2021189069-A1	Low nucleation temperature polythioether prepolymers and uses thereof	2019-12-19
US-2021189206-A1	Adhesion-promoting interlayer compositions containing organic titanates/zirconates and methods of use	2019-12-19
WO-2021127284-A1	Low nucleation temperature polythioether prepolymers and uses thereof	2019-12-19
WO-2021127289-A1	Adhesion-promoting compositions containing organic titanates/zirconates and methods of use	2019-12-19
WO-2021127292-A2	Free radical polymerizable adhesion-promoting interlayer compositions and methods of use	2019-12-19
EP-3831806-A1	Diisocyanate composition for optical lens and preparation method thereof	2019-12-06
EP-3831808-A1	Method of preparing diisocyanate composition and optical lens	2019-12-06
EP-3831861-A1	Diisocyanate composition, preparation method thereof and optical material using same	2019-12-06
US-2021171444-A1	Method of preparing diisocyanate composition and optical lens	2019-12-06

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Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

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This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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