3-Hexenoic acid, methyl ester

Base Information

• Chemical Name: 3-Hexenoic acid, methyl ester
• CAS No.: 2396-78-3
• Molecular Formula: C7H12O2
• Molecular Weight: 128.171
• Hs Code.: 29161900
• European Community (EC) Number: 237-662-7,219-256-1
• UNII: 7IP0T834PB
• DSSTox Substance ID: DTXSID20884723
• Nikkaji Number: J126.493A,J24.713H
• Mol file: 2396-78-3.mol

Synonyms:Methyl hex-3-enoate;Methyl (E)-hex-3-enoate;2396-78-3;13894-61-6;3-Hexenoic acid, methyl ester;Methyl trans-3-hexenoate;METHYL 3-HEXENOATE;3-Hexenoic acid, methyl ester, (E)-;Honeyflor;3-Hexenoic acid, methyl ester, (3E)-;Methyl (E)-3-hexenoate;Methyl hydrosorbate;Methyl 3-hexenoate, (3E)-;UNII-5B8F9YC2ZN;UNII-7IP0T834PB;FEMA No. 3364;7IP0T834PB;EINECS 219-256-1;EINECS 237-662-7;Methyl (3E)-3-hexenoate;3-Hexenoic acid methyl ester;Methyl(E)-hex-3-enoate;(3E)-methyl 3-hexenoate;(E)-methyl hex-3-enoate;5B8F9YC2ZN;SCHEMBL872827;SCHEMBL872828;DTXSID20884723;XEAIHUDTEINXFG-UHFFFAOYSA-N;(E)-3-Hexenoic acid methyl ester;METHYL (3E)-HEX-3-ENOATE;(E)-hex-3-enoic acid methyl ester;FEMA NO. 3364, E-;MFCD00672771;AKOS015951109;Methyl trans-3-hexenoate, >=97%, FG;D93382;A878081;Q27268358

Chemical Property of 3-Hexenoic acid, methyl ester

Chemical Property:

• Appearance/Colour: Clear colorless to faintly yellow liquid
• Vapor Pressure: 4.78mmHg at 25°C
• Melting Point: -68oC
• Refractive Index: 1.4260
• Boiling Point: 145.8 °C at 760 mmHg
• Flash Point: 55.7 °C
• PSA: 26.30000
• Density: 0.907 g/cm³
• LogP: 1.51570
• Storage Temp.: Flammables area
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 128.083729621
• Heavy Atom Count: 9
• Complexity: 106

Purity/Quality:

99% ^*data from raw suppliers

Methyl trans-3-hexenoate ≥97%,FG ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R10:
• Hazard Codes: R10:
• Statements: 10
• Safety Statements: 16

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCC=CCC(=O)OC
• Isomeric SMILES: CC/C=C/CC(=O)OC
• Description: Prepared by selective hydrogenation of methyl sorbate; from 3-hexenoic acid and methanol in the presence of BF3.

Technology Process of 3-Hexenoic acid, methyl ester

There total 4 articles about 3-Hexenoic acid, methyl ester 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:

(2E,4E)-methylhexa-2,4-dienoate (689-89-4) → methyl 3-hexenoate (2396-78-3)

Guidance literature:

With sodium dithionite; sodium hydrogencarbonate; In water; benzene; at 80 ℃; for 1h; Yield given; methyl trialkyl (C₈-C₁₀) ammonium chlorides were added;

DOI:10.1246/cl.1982.715

Reference yield:

methanol (67-56-1) + hex-3-enoic acid (4219-24-3) → methyl 3-hexenoate (2396-78-3)

Guidance literature:

With sulfuric acid; for 12h; Reflux;

DOI:10.1021/acs.orglett.8b02672

Reference yield:

methanol (67-56-1) + Ethyl-(1-butenyl)-acetoacetat (86576-96-7) → methyl 3-hexenoate (2396-78-3)

Guidance literature:

With zinc diacetate;

DOI:10.1246/bcsj.49.493

upstream raw materials:

methanol

Ethyl-(1-butenyl)-acetoacetat

(2E,4E)-methylhexa-2,4-dienoate

hex-3-enoic acid

Downstream raw materials:

3-hexen-1-ol

(E)-3-hexen-1-ol

(E)-hex-3-en-1-yl 4-methoxy benzoate

methyl 4-formylhexanoate

Refernces

• 1、 Camps, Francisco,Coll, Jose,Guerrero, Angel,Guitart, Josefa,Riba, Magi. "REDUCTION OF CONJUGATED DIENOIC CARBOXYLIC ACIDS AND ESTERS WITH SODIUM DITHIONITE". . p. 715 - 718. Retrieved 2007/10/02.