Adamantane-1,3-diol Monoacetate

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Molecular Formula:

C12H18O3

Molecular Weight:

210.27

CAS Number:

56137-59-8

Catalog Number:

56137-59-8

Product Information

Molecular Formula:

C12H18O3

Molecular Weight:

210.27

Description

Applications: Adamantane-1,3-diol Monoacetate is an intermediate in the synthesis of novel dimethacrylate as possible dental monomers for dental resin mixtures.

Synonyms

Tricyclo[3.3.1.13,7]decane-1,3-diol Monoacetate (9CI)||||1-Acetoxy-3-adamantanol||||1-Acetyloxy-3-adamantanol||||Tricyclo[3.3.1.13,7]decane-1,3-diol, 1-Acetate

IUPAC Name

(3-hydroxy-1-adamantyl) acetate

Canonical SMILES

CC(=O)OC12CC3CC(C1)CC(C3)(C2)O

InChI

InChI=1S/C12H18O3/c1-8(13)15-12-5-9-2-10(6-12)4-11(14,3-9)7-12/h9-10,14H,2-7H2,1H3

InChI Key

HUJWKUYIFQXZEA-UHFFFAOYSA-N

Computed Properties

XLogP3

1.4

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

210.125594432 g/mol

Monoisotopic Mass

210.125594432 g/mol

Topological Polar Surface Area

46.5Å²

Heavy Atom Count

Formal Charge

Complexity

296

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

The molarity calculator equation

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

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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Adamantane-1,3-diol Monoacetate

Product Information

Computed Properties

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