1,1,1-Trimethoxy-n-octane

• CAS: 161838-87-5
• Catalog Number: ACM161838875
• Category: Other Products
• Molecular Weight: 204.31
• Molecular Formula: C11H24O3
• Description: 1,1,1-Trimethoxyoctane is an aliphatic hydrocarbon compound with a molecular formula of C8H18O3. It is a colorless liquid that is soluble in both organic and aqueous solvents.
• Synonyms: 3,3,3-trimethoxyoctane
• IUPAC Name: 1,1,1-trimethoxyoctane
• Canonical SMILES: CCCCCCCC(OC)(OC)OC
• InChI: InChI=1S/C11H24O3/c1-5-6-7-8-9-10-11(12-2,13-3)14-4/h5-10H2,1-4H3
• InChI Key: SAEZBIIRXDZCAB-UHFFFAOYSA-N
• Solubility: soluble in both organic and aqueous solvents
• Appearance: colorless liquid
• Application: 1,1,1-Trimethoxyoctane is used in a variety of scientific applications, including in the synthesis of other compounds, as a reagent for organic reactions, and as a solvent for chromatography. Additionally, it is used in the production of pesticides and has been studied for its biochemical and physiological effects.
• Storage: Store at 2-8 ℃
• Exact Mass: 204.173
• PSA: 27.69
• XLogP3: 2.9399

Case Study

Synthesis of Mucus-Penetrating Particles from 1,1,1-Trimethoxyoctane for Ophthalmic Application

Winston Zapanta ONG, et al. WO-2019055028-A1, 2017.

Pharmaceutical compositions containing mucus-penetrating particles are particularly important for ophthalmic applications where they need to have the ability to easily penetrate the mucus layer to avoid mucus adhesion and rapid mucus clearance. Compound 108 as shown in the figure is one of the 4-pregenen-1 i p-17-21-triol-3,20-dione derivatives, which can be synthesized from 1,1,1-trimethoxyoctane.
Synthesis process from 1,1,1-trimethoxyoctane
· Dissolve 1,1,1-trimethoxyoctane (25.0g, 122.5mmol), hydrocortisone (12.5g, 34.5mmol) and pyridinium p-toluenesulfonate (2.6g, 10.3mmol) in tetrahydrofuran (150mL )middle. The solution was heated at 70°C for 3 hours to evaporate the solvent.
· Dichloromethane (200 mL) was added followed by hydrochloric acid (1.0 M, 100 mL). The mixture was stirred vigorously for 1 hour. The organic phase was separated, washed with water (3×200 mL) and dried over anhydrous magnesium sulfate.
· Evaporation of the solvent leaves an oily residue consisting mainly of the two isomers. The mixture was dissolved in dichloromethane (50 mL) and applied to a silica column (220 g).
· The isomers were separated by flash chromatography using hexane to hexane:ethyl acetate 1:1. The more polar fractions were evaporated to dryness to obtain the product (11,21-Dihydroxy-17-[(1-oxooctyl)oxy)]-(1^)-pregn-4-ene-3,20 as a white solid -dione).

Custom Q&A

What is the molecular weight of 1,1,1-trimethoxyoctane?

The molecular weight of 1,1,1-trimethoxyoctane is 204.31 g/mol.

What is the XLogP3-AA value of 1,1,1-trimethoxyoctane?

The XLogP3-AA value of 1,1,1-trimethoxyoctane is 3.3.

How many hydrogen bond donor counts does 1,1,1-trimethoxyoctane have?

1,1,1-trimethoxyoctane has 0 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does 1,1,1-trimethoxyoctane have?

1,1,1-trimethoxyoctane has 3 hydrogen bond acceptor counts.

How many rotatable bond counts does 1,1,1-trimethoxyoctane have?

1,1,1-trimethoxyoctane has 9 rotatable bond counts.

What is the topological polar surface area of 1,1,1-trimethoxyoctane?

The topological polar surface area of 1,1,1-trimethoxyoctane is 27.7Ų.

How many heavy atoms does 1,1,1-trimethoxyoctane have?

1,1,1-trimethoxyoctane has 14 heavy atoms.

Is the compound canonicalized?

Yes, the compound is canonicalized.

Are there any defined atom stereocenters in 1,1,1-trimethoxyoctane?

No, there are no defined atom stereocenters in 1,1,1-trimethoxyoctane.

How many covalently-bonded unit counts does 1,1,1-trimethoxyoctane have?

1,1,1-trimethoxyoctane has 1 covalently-bonded unit count.