METHYL 2-METHYLPENTANOATE

Base Information

• Chemical Name: METHYL 2-METHYLPENTANOATE
• CAS No.: 2177-77-7
• Molecular Formula: C7H14 O2
• Molecular Weight: 130.187
• Hs Code.: 2915900090
• European Community (EC) Number: 218-543-9
• UNII: 25KKE63345
• DSSTox Substance ID: DTXSID90862856
• Nikkaji Number: J45.093F
• Wikidata: Q27253977
• Metabolomics Workbench ID: 47291
• Mol file: 2177-77-7.mol

Synonyms:Valericacid, 2-methyl-, methyl ester (7CI,8CI); 2-Methylpentanoic acid methyl ester;Methyl 2-methylpentanoate; Methyl 2-methylvalerate; a-Methylpentanoic acid methyl ester

Chemical Property of METHYL 2-METHYLPENTANOATE

Chemical Property:

• Vapor Pressure: 7.85mmHg at 25°C
• Refractive Index: n20/D 1.403(lit.)
• Boiling Point: 135.1°Cat760mmHg
• Flash Point: 33.4°C
• PSA: 26.30000
• Density: 0.879g/cm³
• LogP: 1.59560
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 130.099379685
• Heavy Atom Count: 9
• Complexity: 88.9

Purity/Quality:

99% ^*data from raw suppliers

Methyl 2-methylpentanoate ≥98% ^*data from reagent suppliers

Safty Information:

• Statements: 10
• Safety Statements: 16

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(C)C(=O)OC
• Description: Methyl 2-methylpentanoate has a sweet fruity, maple, hazelnut, and strawberry odor.

Technology Process of METHYL 2-METHYLPENTANOATE

There total 20 articles about METHYL 2-METHYLPENTANOATE 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: 88.0%

methanol (67-56-1) + 2-Methylpentanoic acid (97-61-0,22160-39-0) → methyl 2-methylpentanoate (2177-77-7)

Guidance literature:

With sulfuric acid; for 1h; Reflux;

DOI:10.1002/anie.202108534

Reference yield:

methanol (67-56-1) → TETRAHYDROPYRANE (142-68-7) + 2-methyloxane (10141-72-7) + 2-ethyltetrahydropyran (3857-14-5) + 2-butyltetrahydropyran (4676-74-8) + pentanal (110-62-3) + ethanol (64-17-5) + methyl 2-methylpentanoate (2177-77-7) + Dimethyl ether (115-10-6,157621-61-9) + 2-methyl-propan-1-ol (78-83-1) + 2,4-dimethyl-3-pentanol (600-36-2) + Methyl formate (107-31-3) + Methyl isobutyrate (547-63-7,133320-07-7,67505-84-4) + butanoic acid methyl ester (623-42-7) + methyl valerate (624-24-8) + 2,4-Dimethyl-3-pentanone (18641-70-8) + 2-methyl-4-heptanone (626-33-5) + 2,4,5-trimethyl-hexan-3-one (23936-98-3) + 3-butyl ketone (19549-84-9) + nonanone-5 (502-56-7) + 3-ethylheptan-4-one (1528-25-2) + acetaldehyde (75-07-0,9002-91-9) + propionaldehyde (123-38-6) + 2,5-hexanedione (110-13-4) + isobutyraldehyde (78-84-2) + 2,4-dimethylpentan-3-one (565-80-0)

Guidance literature:

Cu-Zn-Mg-Al based catalyst; hydrogen reduced; at 249.84 ℃; Product distribution / selectivity;

Reference yield:

methanol (67-56-1) + 1-penten (109-67-1) + carbon monoxide (201230-82-2) → methyl 2-methylpentanoate (2177-77-7) + methyl hexanoate (106-70-7)

Guidance literature:

With triphenylphosphine; palladium diacetate; at 100 ℃; for 3h; under 38002.6 Torr; Title compound not separated from byproducts.;

DOI:10.1002/anie.200702889

upstream raw materials:

diethyl sulfate

1,1-dimethoxy-pent-1-ene

dimethyl sulfate

2-Methyl-4-pentensaeuremethylester

Downstream raw materials:

2-methylpentan-1-ol

2-Methyl-1,1-bis-(4-acetoxy-phenyl)-penten-⁽¹⁾

2-Methyl-1,1-bis-(4-hydroxy-phenyl)-penten-⁽¹⁾

2-Methyl-1,1-bis-(4-methoxy-phenyl)-penten-⁽¹⁾

Refernces

• 1、 Chrostowska, Anna,Lamine, Walid,Li, Bo,Liu, Shih-Yuan,Miqueu, Karinne,Sotiropoulos, Jean-Marc,Wang, Ziyong,Wu, Jason. "C?Boron Enolates Enable Palladium Catalyzed Carboboration of Internal 1,3-Enynes". supporting information. p. 21231 - 21236. Retrieved 2021/09/02.
• 2、 Arderne, Charmaine,Guzei, Llia A.,Holzapfel, Cedric W.,Bredenkamp, Tyler. "Branched Selectivity in the Pd-Catalysed Methoxycarbonylation of 1-Alkenes". . p. 1084 - 1093. Retrieved 2016/04/05.