Validol

Base Information

• Chemical Name: Validol
• CAS No.: 16409-46-4
• Deprecated CAS: 8003-25-6,10403-25-5
• Molecular Formula: C15H28 O2
• Molecular Weight: 240.386
• Hs Code.: 2915900090
• European Community (EC) Number: 201-910-2,248-911-4
• UNII: E6QE751102,P5M0O284O6
• DSSTox Substance ID: DTXSID90883268,DTXSID90893827
• Nikkaji Number: J5.243D
• Wikidata: Q81981722
• Metabolomics Workbench ID: 47688
• Mol file: 16409-46-4.mol

Synonyms:3-p-menthyl isovalerate;Validol;Validol, (1alpha,2beta,5alpha)-isomer;Validol, (1R-(1alpha,2beta,5alpha))-isomer

Chemical Property of Validol

Chemical Property:

• Appearance/Colour: COA
• Vapor Pressure: 0.00724mmHg at 25°C
• Melting Point: 1.3°C (estimate)
• Refractive Index: 1.452
• Boiling Point: 269.5°Cat760mmHg
• Flash Point: 113 ºC
• PSA: 26.30000
• Density: 0.909
• LogP: 4.03650
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 240.208930132
• Heavy Atom Count: 17
• Complexity: 245

Purity/Quality:

99.0%, ^*data from raw suppliers

Menthyl isovalerate ≥98%, FG ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1CCC(C(C1)OC(=O)CC(C)C)C(C)C
• Isomeric SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)CC(C)C)C(C)C
• Description: Menthyl isovalerate has an odor similar to both menthol and isovaleric acid, sweet and herbaceous, somewhat balsamic or root-like. It has a bitter, wood-like taste. Prepared by heating a mixture of ι-menthol and isovaleric acid at 100 - 110°C in the presence of trace concentrated H2SO4 or at 100°C in the presence of HCL.

Technology Process of Validol

There total 3 articles about Validol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.7%

carbon monoxide (201230-82-2) + menthol (89-78-1) + isobutene (115-11-7,15220-85-6) → menthyl isovalerate (16409-46-4,89-47-4)

Guidance literature:

With palladium diacetate; hydrogen; toluene-4-sulfonic acid; triphenylphosphine; In xylene; at 100 ℃; for 2h; under 13680 Torr;

Reference yield:

3-methylbutyric acid (503-74-2) + (-)-menthol (2216-51-5) → menthyl isovalerate (16409-46-4,89-47-4)

Guidance literature:

With sulfuric acid; at 100 - 110 ℃; -isovalerate;

Reference yield:

(-)-menthol (2216-51-5) + isopentanoyl chloride (108-12-3) → menthyl isovalerate (16409-46-4,89-47-4)

Guidance literature:

With pyridine; benzene; isovaleric acid l-menthyl ester;

upstream raw materials:

3-methylbutyric acid

(-)-menthol

isopentanoyl chloride

carbon monoxide

Refernces

• 1、 Suerbayev, Kh.A.,Tsukanov, I.A.,El'man, A.R.,Zhubanov, K.A.. "SYNTHESES BASED ON MONOCARBON MOLECULES. I. SYNTHESIS OF MENTHYL ISOVALERATE BY HYDROCARBALKOXYLATION OF ISOBUTYLENE WITH CARBON MONOXIDE AND MENTHOL IN THE PRESENCE OF PALLADIUM-PHOSPHINE COMPLEXES". . p. 1072 - 1074. Retrieved 2007/10/02.