Isopentyl formate

Base Information

• Chemical Name: Isopentyl formate
• CAS No.: 110-45-2
• Molecular Formula: C6H12O2
• Molecular Weight: 116.16
• Hs Code.: 29151300
• European Community (EC) Number: 203-769-2
• NSC Number: 6530
• UNII: 50L53EN043
• DSSTox Substance ID: DTXSID00861734
• Nikkaji Number: J1.973I
• Wikidata: Q15726046
• Metabolomics Workbench ID: 4220
• Mol file: 110-45-2.mol

Synonyms:Isopentyl formate;ISOAMYL FORMATE;110-45-2;3-Methylbutyl formate;Isoamyl methanoate;Isopentyl methanoate;Isopentyl alcohol, formate;Formic acid, isopentyl ester;1-Butanol, 3-methyl-, formate;3-Methyl-1-butyl formate;FEMA No. 2069;Formic Acid Isoamyl Ester;NSC 6530;EINECS 203-769-2;BRN 1739893;AI3-15291;3-Methyl-1-butanol 1-formate;UNII-50L53EN043;NSC-6530;1-Butanol, 3-methyl-, 1-formate;50L53EN043;WE(4:1(2)(3Me)/1:0);Isoamylformiat;iso-Amyl Formate;1-Butanol, formate;formic acid isopentyl ester;SCHEMBL93241;ISOAMYL FORMATE [MI];ISOAMYL FORMATE [FCC];FORMATE, 3-METHYLBUTYL;ISOAMYL FORMATE [FHFI];Isopentyl formate, >=95.0%;Isoamyl formate, >=97%, FG;WLN: VHO2Y1 & 1;CHEBI:31726;DTXSID00861734;NSC6530;LMFA07010575;MFCD00021049;AKOS008996496;LS-2839;FORMIC ACID, 3-METHYLBUTYL ESTER;F0054;FT-0627330;J-002428;Q15726046

Chemical Property of Isopentyl formate

Chemical Property:

• Vapor Pressure: 10 mm Hg ( 17.1 °C)
• Melting Point: -93°C
• Refractive Index: n20/D 1.397(lit.)
• Boiling Point: 126 °C at 760 mmHg
• Flash Point: 22.3 °C
• PSA: 26.30000
• Density: 0.882 g/cm³
• LogP: 1.84140
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 116.083729621
• Heavy Atom Count: 8
• Complexity: 59.5

Purity/Quality:

99% ^*data from raw suppliers

Isoamyl Formate >95.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 10-36/37
• Safety Statements: 24-2

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)CCOC=O
• Description: Isoamyl formate has a fruity, characteristic odor suggestive of black currant and plum with a corresponding sweet taste. May be prepared by reacting concentrated H2S04 over a mixture of isoamyl alcohols and sodium formate.
• Uses: Isoamyl Formate is a synthetic flavoring agent that is a moderately stable, colorless to light yellow liquid of pungent pear-plum odor, being soluble in most fixed oils, mineral oil, and propylene glycol. Storage should be in a glass or tin container. It is used in fruit flavors such as pear, plum, and peach for application in dessert gels, puddings, candy, and ice cream at 14–28 ppm. Artificial fruit syrups.

Technology Process of Isopentyl formate

There total 16 articles about Isopentyl formate 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: 89.0%

formic acid (64-18-6) + i-Amyl alcohol (123-51-3) → isopentyl formate (110-45-2)

Guidance literature:

at 25 ℃; for 96h;

Reference yield: 82.0%

i-Amyl alcohol (123-51-3) + formic acid ethyl ester (109-94-4) → isopentyl formate (110-45-2)

Guidance literature:

With Silphos; at 20 ℃; for 0.333333h;

DOI:10.1016/j.tetlet.2005.09.078

Reference yield: 39.0%

5,10,15,20-tetra(2,4,6-trimethylphenyl)porphyrinate rhodium(II) (121393-39-3) + isopentyl ether (544-01-4) → isopentyl formate (110-45-2) + Rh(tmp)i-Bu (1201111-94-5)

Guidance literature:

With water; tetraphenylphosphonium bromide; triphenylphosphine; potassium hydroxide; at 25 ℃; for 2h; regioselective reaction; Inert atmosphere; Darkness;

DOI:10.1021/om200280w

upstream raw materials:

formic acid

chlorosulfurous acid isopentyl ester

i-Amyl alcohol

isopentyl ether

Downstream raw materials:

2-pyrrole aldehyde

2-hydroxymethylene-5α-cholestan-3-one

Cyclohexanone-2-carbaldehyde

indole-1-carboxaldehyde

Refernces

• 1、 -. "By using low-temperature co- melt solvent a method of catalytic ester (by machine translation)". Paragraph 0042; 0043. . Retrieved 2017/01/17.
• 2、 -. "MONOMER, POLYMER, RESIST COMPOSITION, AND PATTERNING PROCESS". . . Retrieved 2014/03/21.