Isobutyl decanoate

Base Information

• Chemical Name: Isobutyl decanoate
• CAS No.: 30673-38-2
• Molecular Formula: C14H28O2
• Molecular Weight: 228.375
• Hs Code.: 2915900090
• European Community (EC) Number: 250-281-0
• UNII: ZYU8S7C4T7
• DSSTox Substance ID: DTXSID9067566
• Nikkaji Number: J147.579G
• Wikidata: Q27159738
• Mol file: 30673-38-2.mol

Synonyms:Isobutyl decanoate;30673-38-2;2-methylpropyl decanoate;n-Capric acid isobutyl ester;isobutyl caprate;Decanoic acid, isobutyl ester;Decanoic acid, 2-methylpropyl ester;UNII-ZYU8S7C4T7;ZYU8S7C4T7;EINECS 250-281-0;AI3-33574;Isobutyl=decanoate;Decanoic Acid Isobutyl Ester;SCHEMBL333509;Isobutyl decanoate, AldrichCPR;DTXSID9067566;CHEBI:87570;decanoic acid 2-methyl-propyl ester;MFCD00059259;HY-W099618;BS-49082;CS-0152260;D0021;FT-0627355;D89580;Q27159738

Chemical Property of Isobutyl decanoate

Chemical Property:

• Refractive Index: 1.4300-1.4330
• Boiling Point: 265.4 °C at 760 mmHg
• Flash Point: 115 °C
• PSA: 26.30000
• Density: 0.866 g/cm³
• LogP: 4.32630
• XLogP3: 5.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 11
• Exact Mass: 228.208930132
• Heavy Atom Count: 16
• Complexity: 164

Purity/Quality:

98%,99%, ^*data from raw suppliers

Isobutyl Decanoate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCC(=O)OCC(C)C

Technology Process of Isobutyl decanoate

There total 2 articles about Isobutyl decanoate 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: 96.0%

2-methyl-propan-1-ol (78-83-1) + 1-decanoic acid (334-48-5) → 2-methylpropyl decanoate (30673-38-2)

Guidance literature:

With carbon tetrabromide; at 65 ℃; for 12h;

Reference yield: 88.0%

2-methyl-propan-1-ol (78-83-1) + decanoic acid ethyl ester (110-38-3) → 2-methylpropyl decanoate (30673-38-2)

Guidance literature:

With iodine; for 8h; Inert atmosphere; Reflux;

DOI:10.1016/j.tet.2018.07.003

Reference yield:

2-methylpropyl decanoate (30673-38-2) → 2-methyl-propan-1-ol (78-83-1) + 1-Decanol (112-30-1)

Guidance literature:

With diphenylsilane; RhCl(PPh₃)3; In tetrahydrofuran; at 20 ℃; for 6h;

DOI:10.1016/S0040-4039(99)01435-5

upstream raw materials:

2-methyl-propan-1-ol

1-decanoic acid

decanoic acid ethyl ester

Downstream raw materials:

2-methyl-propan-1-ol

1-Decanol

Refernces

• 1、 Kumar, Ashwani,Singh, Surender,Jain, Sandeep,Kumar, Parvin. "Synthesis, antimicrobial evaluation, QSAR and in silico ADMET studies of decanoic acid derivatives". experimental part. p. 191 - 204. Retrieved 2011/10/09.