3-Methyl-4-pentenoic acid

Base Information

• Chemical Name: 3-Methyl-4-pentenoic acid
• CAS No.: 1879-03-4
• Molecular Formula: C₆H₁₀O₂
• Molecular Weight: 114.144
• Hs Code.: 2916190090
• European Community (EC) Number: 624-254-2
• DSSTox Substance ID: DTXSID90392643,DTXSID30862698
• Nikkaji Number: J2.426.268E
• Metabolomics Workbench ID: 183
• Mol file: 1879-03-4.mol

Synonyms:3-methylpent-4-enoic acid;3-methyl-4-pentenoic acid;1879-03-4;3-METHYL-4-PENTENOIC ACID 97;LMFA01020113;3-methylpent-4-enoicacid;3-methyl-pent-4-enoic acid;SCHEMBL614363;DTXSID30862698;DTXSID90392643;CHEBI:180391;QNPZXLANENFTFK-UHFFFAOYSA-N;3-Methyl-4-pentenoic acid, 97%;AKOS006378961;BS-52998;CS-0243291;FT-0758655;EN300-261935;J-012099

Chemical Property of 3-Methyl-4-pentenoic acid

Chemical Property:

• Vapor Pressure: 0.237mmHg at 25°C
• Refractive Index: n20/D 1.429(lit.)
• Boiling Point: 75-76 °C4 mm Hg(lit.)
• Flash Point: 200 °F
• PSA: 37.30000
• Density: 0.94 g/mL at 25 °C(lit.)
• LogP: 1.28320
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 114.068079557
• Heavy Atom Count: 8
• Complexity: 96.7

Purity/Quality:

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

3-Methyl-4-pentenoic acid 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 34
• Safety Statements: 23-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CC(=O)O)C=C
• Uses: 3-Methyl-4-pentenoic acid may be used to synthesize:trans- and cis-5-phenylseleno-3-methyl-4-pentanolidestrans- and cis-5-iodo-3-methyl-4-pentanolides3-methyl-4-pentene-1-ol

Technology Process of 3-Methyl-4-pentenoic acid

There total 11 articles about 3-Methyl-4-pentenoic acid 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: 99.0%

methyl 2-oxo-3-carbomethoxy-4-methyl-5-hexenoate → 3-methyl-pent-4-enoic acid (75371-78-7,75371-84-5,121209-26-5,1879-03-4)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; at 20 ℃; for 19.5h;

DOI:10.1021/ja00081a019

Reference yield: 91.0%

Trimethyl orthoacetate (1445-45-0) + (E/Z)-2-buten-1-ol (6117-91-5,542-72-3) → 3-methyl-pent-4-enoic acid (75371-78-7,75371-84-5,121209-26-5,1879-03-4)

Guidance literature:

With hexanoic acid; at 70 - 150 ℃; for 12h;

DOI:10.1080/00397911.2018.1434204

Reference yield: 89.0%

3-Methyl-4-pentensaeure-methylester (20459-97-6) → 3-methyl-pent-4-enoic acid (75371-78-7,75371-84-5,121209-26-5,1879-03-4)

Guidance literature:

With potassium hydroxide; In tetrahydrofuran; 1.) 25 deg C, 65 h, 2.) 55 deg C, 12 h;

DOI:10.1016/S0040-4020(98)00397-4

upstream raw materials:

β-vinyl-β-propiolactone

methylmagnesium bromide

(E)-but-2-enol

Triethyl orthoacetate

Downstream raw materials:

3-methyl-pent-4-enoic acid (3-{[(3-hexanoylamino-phenylcarbamoyl)-methyl]-carbamoyl}-4-{2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxy}-phenylcarbamoyl)-methyl ester

4-Methyl-1-phenylselanyl-hex-5-en-2-one

5-(but-3-en-2-yl)-3-methyl-4-(phenylethynyl)furan-2(5H)-one

C₆H₁₃NO

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