2-Hexenoic acid, 2-methyl-

Base Information

• Chemical Name: 2-Hexenoic acid, 2-methyl-
• CAS No.: 28897-58-7
• Molecular Formula: C7H12 O2
• Molecular Weight: 128.171
• Hs Code.: 2916190090
• European Community (EC) Number: 249-294-4
• UNII: EZM6AC2ZNF
• DSSTox Substance ID: DTXSID0067422
• Nikkaji Number: J286.475D,J764.838C
• Wikidata: Q76286021
• Metabolomics Workbench ID: 171
• Mol file: 28897-58-7.mol

Synonyms:2-Methyl-2-hexenoic acid;2-Hexenoic acid, 2-methyl-;2-Methylhex-2-enoic acid;28897-58-7;(E)-2-methylhex-2-enoic acid;(E)-2-methyl-2-hexenoic acid;2-methyl-2E-hexenoic acid;97961-66-5;2-Hexenoic acid, 2-methyl-, (2E)-;EINECS 249-294-4;(2E)-2-Methylhex-2-Enoic Acid;EZM6AC2ZNF;2-Methylhex-2-enoicacid;SCHEMBL23310;SCHEMBL23311;DTXSID0067422;trans-2-methyl-hex-2-enoic acid;(2E)-2-Methyl-2-hexenoic acid;CHEBI:179470;(2E)-2-Methyl-2-hexenoic acid #;LMFA01020101;MFCD00015855;2-Hexenoic acid, 2-methyl-, (E)-;AKOS022633313;2-Methyl-2-hexenoic acid, AldrichCPR;BS-53362;CS-0188277;M1147

Chemical Property of 2-Hexenoic acid, 2-methyl-

Chemical Property:

• Vapor Pressure: 0.105mmHg at 25°C
• Melting Point: -9.25°C (estimate)
• Refractive Index: 1.4273 (estimate)
• Boiling Point: 205°Cat760mmHg
• Flash Point: 132°C
• PSA: 37.30000
• Density: 0.97g/cm³
• LogP: 1.81740
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 128.083729621
• Heavy Atom Count: 9
• Complexity: 125

Purity/Quality:

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

2-Methylhex-2-enoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 34-36
• Safety Statements: 26-27-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC=C(C)C(=O)O
• Isomeric SMILES: CCC/C=C(\C)/C(=O)O

Technology Process of 2-Hexenoic acid, 2-methyl-

There total 2 articles about 2-Hexenoic acid, 2-methyl- 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: 30.0%

carbon monoxide (201230-82-2) + hex-1-yne (693-02-7) → 2-methyl-2-hexenoic acid (28897-58-7) + 2-butylacrylic acid (4380-88-5)

Guidance literature:

With sodium hydroxide; cetyltrimethylammonim bromide; nickel cyanide; In toluene; at 90 ℃; for 5h; under 760 Torr;

DOI:10.1016/0022-328X(90)85154-Q

Reference yield:

(1-methoxy-butyl)-methyl-malonic acid diethyl ester (19754-60-0) → 2-methyl-2-hexenoic acid (28897-58-7)

Guidance literature:

With potassium hydroxide; In ethanol;

Reference yield: 79.0%

2-methyl-2-hexenoic acid (28897-58-7) + (S)-4-Benzyl-2-oxazolidinone (90719-32-7) → (S,E)-4-benzyl-3-(2-methylhex-2-enoyl)oxazolidin-2-one (947231-45-0)

Guidance literature:

2-methyl-2-hexenoic acid; With pivaloyl chloride; triethylamine; In tetrahydrofuran; at -40 ℃; for 1.5h; Inert atmosphere;

(S)-4-Benzyl-2-oxazolidinone; With lithium chloride; In tetrahydrofuran; at 20 ℃; for 15h; Inert atmosphere;

DOI:10.1021/acs.joc.8b00101

upstream raw materials:

(1-methoxy-butyl)-methyl-malonic acid diethyl ester

carbon monoxide

hex-1-yne

Downstream raw materials:

(S,E)-4-benzyl-3-(2-methylhex-2-enoyl)oxazolidin-2-one

Refernces