Isopropyl hexanoate

Base Information

• Chemical Name: Isopropyl hexanoate
• CAS No.: 2311-46-8
• Molecular Formula: C9H18O2
• Molecular Weight: 158.241
• Hs Code.: 2915900090
• European Community (EC) Number: 219-000-9
• UNII: 84AO2UI60U
• DSSTox Substance ID: DTXSID90177674
• Nikkaji Number: J149.309D
• Wikidata: Q27269516
• Metabolomics Workbench ID: 4321
• Mol file: 2311-46-8.mol

Synonyms:ISOPROPYL HEXANOATE;2311-46-8;Isopropyl caproate;n-Caproic acid isopropyl ester;propan-2-yl hexanoate;Hexanoic acid, 1-methylethyl ester;Hexanoic acid, isopropyl ester;1-Methylethyl hexanoate;Isopropyl hexylate;Isopropyl capronate;N-CAPROICACIDISOPROPYLESTER;FEMA No. 2950;iso-Propyl n-hexanoate;UNII-84AO2UI60U;Hexanoic Acid Isopropyl Ester;84AO2UI60U;Isopropyl hexanoate (natural);n-C5H11C(O)OCH(CH3)2;EINECS 219-000-9;WE(2:0(1Me)/6:0);AI3-06020;Hexanoic acid,1-methylethyl ester;Caproic acid isopropyl ester;SCHEMBL121439;FEMA 2950;DTXSID90177674;CHEBI:179876;ISOPROPYL HEXANOATE [FHFI];LMFA07010676;MFCD00059436;AKOS008948028;AS-75491;CS-0188251;FT-0627485;D89305;Q27269516

Chemical Property of Isopropyl hexanoate

Chemical Property:

• Vapor Pressure: 1.09mmHg at 25°C
• Refractive Index: 1.416
• Boiling Point: 176.5 °C at 760 mmHg
• Flash Point: 59.4 °C
• PSA: 26.30000
• Density: 0.874 g/cm³
• LogP: 2.51830
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 158.130679813
• Heavy Atom Count: 11
• Complexity: 108

Purity/Quality:

98%, ^*data from raw suppliers

N-CaproicAcidIsopropylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xn
• Hazard Codes: F,Xn

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(=O)OC(C)C
• Description: Isopropyl hexanoate has a sweet, delicate, fruity odor of pineapple and a fresh, sweet, berry-like taste.

Technology Process of Isopropyl hexanoate

There total 10 articles about Isopropyl hexanoate 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: 90.0%

isopropyl alcohol (67-63-0,8013-70-5) + hexanoic acid (142-62-1) → hexanoic acid isopropyl ester (2311-46-8)

Guidance literature:

With chloro-trimethyl-silane; In diethyl ether; for 1h; Heating;

Reference yield: 90.0%

hexanal (66-25-1) + isopropyl alcohol (67-63-0,8013-70-5) → hexanoic acid isopropyl ester (2311-46-8)

Guidance literature:

With Oxone; at 20 ℃; for 18h;

DOI:10.1021/ol0340078

Reference yield: 86.0%

methyl 5-hexenoate (2396-80-7) + isopropyl alcohol (67-63-0,8013-70-5) → hexanoic acid isopropyl ester (2311-46-8)

Guidance literature:

With sodium tetrahydroborate; C₁₁H₁₈Cl₂CoN₂S; hydrogen; at 100 ℃; for 16h; under 37503.8 Torr; Glovebox; Autoclave;

DOI:10.1039/c8cy02218f

upstream raw materials:

Hexanoyl chloride

isopropyl alcohol

hexanoic acid

2-Isopropyloxy-2-n-pentyl-1,3-benzoxathiol

Downstream raw materials:

hexan-1-ol

hexanal

Refernces

• 1、 Neubert, Peter,Steffen, Matthias,Behr, Arno. "Three step auto-tandem catalysed hydroesterification: Access to linear fruity esters from piperylene". . p. 122 - 127. Retrieved 2015/07/15.
• 2、 Gnanaprakasam, Boopathy,Ben-David, Yehoshoa,Milstein, David. "Ruthenium pincer-catalyzed acylation of alcohols using esters with liberation of hydrogen under neutral conditions". supporting information; experimental part. p. 3169 - 3173. Retrieved 2011/02/23.