Isopropyl valerate

Base Information

• Chemical Name: Isopropyl valerate
• CAS No.: 18362-97-5
• Molecular Formula: C8H16O2
• Molecular Weight: 144.214
• Hs Code.: 2915600000
• European Community (EC) Number: 242-235-3
• DSSTox Substance ID: DTXSID10171457
• Nikkaji Number: J101.337H
• Wikidata: Q63398250
• Mol file: 18362-97-5.mol

Synonyms:Isopropyl valerate;propan-2-yl pentanoate;18362-97-5;Pentanoic acid, 1-methylethyl ester;Valeric acid, isopropyl ester;ISO-PROPYL-VALERATE;Pentanoic acid isopropyl ester;EINECS 242-235-3;AI3-01974;Isopropyl pentanoate;2-n-propyl pentanoate;Valeric acid isopropyl ester;SCHEMBL127507;DTXSID10171457;n-C4H9C(O)OCH(CH3)2;AKOS006242917;FT-0627500;Q63398250

Chemical Property of Isopropyl valerate

Chemical Property:

• Vapor Pressure: 2.91mmHg at 25°C
• Melting Point: -63.35°C (estimate)
• Refractive Index: 1.411
• Boiling Point: 156.3 °C at 760 mmHg
• Flash Point: 46.7 °C
• PSA: 26.30000
• Density: 0.876 g/cm³
• LogP: 2.12820
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 144.115029749
• Heavy Atom Count: 10
• Complexity: 97.4

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(=O)OC(C)C

Technology Process of Isopropyl valerate

There total 13 articles about Isopropyl valerate 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: 84.0%

isopropyl diphenylphosphinite (27350-46-5) + valeric acid (109-52-4) → isopropyl pentanoate (18362-97-5)

Guidance literature:

With 2,6-dimethyl-1,4-benzoquinone; In dichloromethane; at 20 ℃; for 0.5h;

DOI:10.1246/bcsj.76.1645

Reference yield: 36.1%

isopropyl alcohol (67-63-0,8013-70-5) + valeric acid (109-52-4) → isopropyl pentanoate (18362-97-5)

Guidance literature:

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

Reference yield: 15.0%

bromopentacarbonylmanganese(I) (14516-54-2) + tributyl borane (122-56-5) + potassium isopropoxide (6831-82-9) → isopropyl pentanoate (18362-97-5)

Guidance literature:

In tetrahydrofuran; at 20 ℃; for 16h; Sealed tube;

DOI:10.1021/acs.organomet.0c00781

upstream raw materials:

2-bromo-1,1-diisopropoxy-pentane

isopropyl alcohol

valeric acid

pentanonitrile

Downstream raw materials:

2-n-propyl-4-pentenoic acid

Refernces

• 1、 Van Putten, Robbert,Filonenko, Georgy A.,Krieger, Annika M.,Lutz, Martin,Pidko, Evgeny A.. "Manganese-Mediated C-C Bond Formation: Alkoxycarbonylation of Organoboranes". supporting information. p. 674 - 681. Retrieved 2021/04/02.
• 2、 Bao, Jinrong,Diao, Xinyong,Ji, Na,Liu, Qingling,Liu, Zhenyu,Lu, Xuebin,Ma, Degang,Song, Chunfeng,Yu, Zhihao. "A novel Ni/AC catalyst prepared by MOCVD method for hydrogenation of ethyl levulinate to γ-valerolactone". . . Retrieved 2020/08/11.