Hexyl isovalerate

Base Information

• Chemical Name: Hexyl isovalerate
• CAS No.: 10032-13-0
• Molecular Formula: C11H22O2
• Molecular Weight: 186.294
• Hs Code.: 2915900090
• European Community (EC) Number: 233-105-7
• UNII: 5FJ2M7YCY6
• DSSTox Substance ID: DTXSID4064921
• Nikkaji Number: J149.337J
• Wikidata: Q27261969
• Metabolomics Workbench ID: 45227
• Mol file: 10032-13-0.mol

Synonyms:Hexyl isovalerate;Hexyl 3-methylbutanoate;10032-13-0;Hexyl isopentanoate;Butanoic acid, 3-methyl-, hexyl ester;n-Hexyl isopentanoate;10632-13-0;Isovaleric acid, hexyl ester;Hexyl isovaleriate;Hexyl isovalerianate;Hexyl 3-methyl butanoate;3-Methylbutyric acid hexyl ester;n-Hexyl iso-valerate;FEMA No. 3500;HEXYL ISOVALERATE STANDARD FOR GC;Hexyl 3-methylbutyrate;Hexyl 3-methylbutanoate (natural);EINECS 233-105-7;UNII-5FJ2M7YCY6;BRN 1759161;5FJ2M7YCY6;AI3-33585;Caproyl isovalerate;1-Hexanol isovalerate;Hexyl 3-methyl butyrate;SCHEMBL573930;HEXYL ISOVALERATE [FCC];DTXSID4064921;HEXYL ISOVALERATE [FHFI];FEMA 3500;3-Methylbutanoic acid hexyl ester;CHEBI:179380;Hexyl 3-methylbutanoate, >=99%;Isovaleric acid, hexyl ester (8CI);LMFA07010908;LS-2814;FT-0627062;FT-0693397;J-000099;Q27261969

Chemical Property of Hexyl isovalerate

Chemical Property:

• Appearance/Colour: Colorless liquid with fruitee
• Vapor Pressure: 0.158mmHg at 25°C
• Melting Point: -63.1°C (estimate)
• Refractive Index: n20/D 1.419
• Boiling Point: 214.2 °C at 760 mmHg
• Flash Point: 82.9 °C
• PSA: 26.30000
• Density: 0.87 g/cm³
• LogP: 3.15600
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 186.161979940
• Heavy Atom Count: 13
• Complexity: 130

Purity/Quality:

99% ^*data from raw suppliers

Hexyl 3-methylbutanoate ≥99% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCOC(=O)CC(C)C
• Description: Hexyl isovalerate has an odor suggestive of unripe fruit. It is mainly employed in perfumery (earthy and tobacco notes). May be synthesized by esterification of n-hexanol with isovaleric acid.

Technology Process of Hexyl isovalerate

There total 1 articles about Hexyl isovalerate 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: 65.6%

3-methylbutyric acid (503-74-2) + hexan-1-ol (111-27-3) → butanoic acid 3-methyl hexyl ester (10032-13-0)

Guidance literature:

With Rhizomucor miehei lipase; In n-heptane; at 40 ℃; for 24h; Enzymatic reaction;

upstream raw materials:

3-methylbutyric acid

hexan-1-ol

Refernces