Isopropyl decanoate

Base Information

• Chemical Name: Isopropyl decanoate
• CAS No.: 2311-59-3
• Molecular Formula: C13H26 O2
• Molecular Weight: 214.348
• Hs Code.: 2915900090
• European Community (EC) Number: 219-001-4
• UNII: 01R0Y41050
• DSSTox Substance ID: DTXSID50177675
• Nikkaji Number: J151.159I
• Wikidata: Q27160509
• Mol file: 2311-59-3.mol

Synonyms:ISOPROPYL DECANOATE;2311-59-3;Isopropyl caprate;n-Capric acid isopropyl ester;Decanoic Acid Isopropyl Ester;propan-2-yl decanoate;Decanoic acid, 1-methylethyl ester;N-CAPRICACIDISOPROPYLESTER;Isopropyl dodecanoic acid;EINECS 219-001-4;AI3-33575;01R0Y41050;isopropyl n-decanoate;Isopropyl decanoate #;1-Methylethyldecanoate;SCHEMBL332845;Isopropyl decanoate, AldrichCPR;CHEBI:88621;DTXSID50177675;CHEBI:180103;UNII-01R0Y41050;CAA31159;MFCD00059258;DECANOIC ACID, ISOPROPYL ESTER;AKOS009159489;HY-W127422;CS-0185656;FT-0730014;D89306;Q27160509;tert-butyl 3-((2,3-dimethoxyphenoxy)methyl)-2-oxa-8-azaspiro[4.5]decane-8-carboxylate

Chemical Property of Isopropyl decanoate

Chemical Property:

• Refractive Index: 1.4220-1.4250
• Boiling Point: 248.9°Cat760mmHg
• Flash Point: 104.7°C
• PSA: 26.30000
• Density: 0.867g/cm³
• LogP: 4.07870
• XLogP3: 5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 10
• Exact Mass: 214.193280068
• Heavy Atom Count: 15
• Complexity: 153

Purity/Quality:

98%, ^*data from raw suppliers

Isopropyl Decanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Isopropyl decanoate

There total 15 articles about Isopropyl 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: 97.0%

1-decanoic acid (334-48-5) + isopropyl alcohol (67-63-0,8013-70-5) → isopropyl decanoate (2311-59-3)

Guidance literature:

With alumina methanesulfonic acid; at 120 ℃; for 0.333333h; Microwave irradiation;

DOI:10.1080/00397911.2013.875210

Reference yield: 85.0%

1-decanoic acid (334-48-5) + isopropyl alcohol (67-63-0,8013-70-5) → 1-Decanol (112-30-1) + isopropyl decanoate (2311-59-3)

Guidance literature:

With zirconia-titania catalyst; other long carbon chain carboxylic acids and their ethers;

DOI:10.1246/cl.1993.839

Reference yield: 83.0%

butyl magnesium bromide (693-04-9) + isopropyl 6-bromohexanoic acid ester (64135-07-5) → isopropyl decanoate (2311-59-3)

Guidance literature:

With buta-1,3-diene; nickel dichloride; In tetrahydrofuran; at -78 - 0 ℃; for 1h; Inert atmosphere;

DOI:10.1016/j.tetlet.2009.07.094

upstream raw materials:

n-decanoyl chloride

isopropyl alcohol

1-decanoic acid

caprinaldehyde

Downstream raw materials:

(R)-3-ethoxy-3-oxo-1-phenylpropyl decanoate

ethyl (R)-3-hydroxy-3-phenylpropanoate

ethyl (3R)-3-hydroxy-3-phenylpropionate

n-decanenitrile

Refernces

• 1、 Fabian, Lucas,Gomez, Matias,Kuran, Juan A. Caturelli,Moltrasio, Graciela,Moglioni, Albertina. "Efficient microwave-assisted esterification reaction employing methanesulfonic acid supported on alumina as catalyst". . p. 2386 - 2392. Retrieved 2014/07/22.
• 2、 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.