3-Methylbutyl pentanoate

Base Information

• Chemical Name: 3-Methylbutyl pentanoate
• CAS No.: 2050-09-1
• Molecular Formula: C10H20 O2
• Molecular Weight: 172.268
• Hs Code.: 2915600000
• European Community (EC) Number: 218-081-8
• NSC Number: 7006
• UNII: 7HQJ459H95
• DSSTox Substance ID: DTXSID70174484
• Nikkaji Number: J184.202A
• Wikidata: Q27268318
• Metabolomics Workbench ID: 49076
• Mol file: 2050-09-1.mol

Synonyms:Isoamyl valerate;2050-09-1;3-Methylbutyl pentanoate;Isopentyl valerate;Pentanoic acid, 3-methylbutyl ester;Isopentyl pentanoate;3-Methylbutyl valerate;Irishmoss;Valeric acid, 3-methylbutyl ester;Valeric Acid Isoamyl Ester;iso-Amyl N-valerate;7HQJ459H95;NSC-7006;Isopentyl pentanoate #;starbld0016507;Isopentyl valerate, 8CI;ISOAMYL N-VALERATE;Valeric Acid Isopentyl Ester;UNII-7HQJ459H95;3-Methylbutyl pentanoate, 9CI;SCHEMBL1305063;(3-methyl-1-butyl) pentanoate;DTXSID70174484;NSC7006;CHEBI:179541;ISOPENTYL ALCOHOL, VALERATE;CAA05009;NSC 7006;EINECS 218-081-8;3-METHYL-1-BUTYL N-VALERATE;LMFA07010762;MFCD00085198;VALERIC ACID, ISOPENTYL ESTER;AKOS028108467;AI3-24391;FT-0627335;I0897;D91212;Q27268318

Chemical Property of 3-Methylbutyl pentanoate

Chemical Property:

• Vapor Pressure: 0.413mmHg at 25°C
• Melting Point: -68.47°C (estimate)
• Refractive Index: n20/D 1.416
• Boiling Point: 195.7°Cat760mmHg
• Flash Point: 71.4°C
• PSA: 26.30000
• Density: 0.872g/cm³
• LogP: 2.76590
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 172.146329876
• Heavy Atom Count: 12
• Complexity: 119

Purity/Quality:

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

Isoamyl Valerate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: N
• Statements: 51/53
• Safety Statements: 61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(=O)OCCC(C)C
• Uses: Fruit essences, flavoring agent.

Technology Process of 3-Methylbutyl pentanoate

There total 4 articles about 3-Methylbutyl pentanoate 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: 99.9%

i-Amyl alcohol (123-51-3) + valeric acid (109-52-4) → 3-methylbutyl pentanoate (2050-09-1)

Guidance literature:

With Candida antarctica lipase B; at 50 ℃; for 4h; Molecular sieve; Ionic liquid; Green chemistry; Enzymatic reaction;

DOI:10.1039/c2gc36081k

Reference yield: 80.0%

i-Amyl alcohol (123-51-3) + methyl valerate (624-24-8) → 3-methylbutyl pentanoate (2050-09-1)

Guidance literature:

With Zn₄(OCOCF₃)6O; at 100 ℃; for 43h;

DOI:10.1021/jo800625v

Reference yield:

i-Amyl alcohol (123-51-3) + 5-methyl-dihydro-furan-2-one (108-29-2) → 3-methylbutyl pentanoate (2050-09-1)

Guidance literature:

With hydrogen; at 230 ℃; for 10h; under 11251.1 Torr;

DOI:10.1016/j.apcata.2017.06.032

upstream raw materials:

i-Amyl alcohol

valeric acid

methyl valerate

5-methyl-dihydro-furan-2-one

Refernces

• 1、 Lozano, Pedro,Bernal, Juana M.,Navarro, Alicia. "A clean enzymatic process for producing flavour esters by direct esterification in switchable ionic liquid/solid phases". . p. 3026 - 3033. Retrieved 2013/01/15.
• 2、 Fan, Wenlai,Qian, Michael C.. "Characterization of aroma compounds of Chinese "Wuliangye" and "Jiannanchun" liquors by aroma extract dilution analysis". . p. 2695 - 2704. Retrieved 2007/10/03.