4,4-dimethyl-2Z-pentenoic acid

Base Information

• Chemical Name: 4,4-dimethyl-2Z-pentenoic acid
• CAS No.: 6945-35-3
• Molecular Formula: C7H12 O2
• Molecular Weight: 128.171
• NSC Number: 16626
• Metabolomics Workbench ID: 190
• Mol file: 6945-35-3.mol

Synonyms:4,4-dimethyl-2Z-pentenoic acid;(Z)-4,4-dimethylpent-2-enoic acid;NSC16626;1577-94-2;CHEBI:179476;LMFA01020120;NSC-16626

Chemical Property of 4,4-dimethyl-2Z-pentenoic acid

Chemical Property:

• Vapor Pressure: 0.076mmHg at 25°C
• Boiling Point: 210.5°C at 760 mmHg
• Flash Point: 116.9°C
• PSA: 37.30000
• Density: 0.968g/cm³
• LogP: 1.67330
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 128.083729621
• Heavy Atom Count: 9
• Complexity: 128

Purity/Quality:

98%min ^*data from raw suppliers

trans-4,4-Dimethylpent-2-enoicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C=CC(=O)O
• Isomeric SMILES: CC(C)(C)/C=C\C(=O)O
• Uses: trans-4,4-Dimethylpent-2-enoic Acid can be used in the treatment of hepatitis B.

Technology Process of 4,4-dimethyl-2Z-pentenoic acid

There total 9 articles about 4,4-dimethyl-2Z-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: 76.0%

carbon dioxide (124-38-9,18923-20-1) + 5,5-dimethyl-2-(2-t-butylethen-1-yl)-1,3,2-dioxaborinane (1034330-30-7) → β-tert-butylacrylic acid (6945-35-3)

Guidance literature:

carbon dioxide; 5,5-dimethyl-2-(2-t-butylethen-1-yl)-1,3,2-dioxaborinane; With copper(l) iodide; cesium fluoride; In N,N-dimethyl-formamide; at 90 ℃; for 10h; under 760.051 Torr;

With hydrogenchloride; water; In N,N-dimethyl-formamide;

DOI:10.1021/ol800829q

Reference yield: 72.0%

→ β-tert-butylacrylic acid (6945-35-3)

Guidance literature:

Reference yield:

diethoxyphosphoryl-acetic acid ethyl ester (867-13-0) + pivalaldehyde (630-19-3) → β-tert-butylacrylic acid (6945-35-3)

Guidance literature:

diethoxyphosphoryl-acetic acid ethyl ester; With sodium ethanolate; In ethanol; for 1.5h; Cooling with ice;

pivalaldehyde; In tetrahydrofuran; ethanol; at 20 ℃; for 3.5h;

With hydrogenchloride;

upstream raw materials:

diethyl 2-(2,2-dimethylpropylidene)malonate

malonic acid

pivalaldehyde

diethyl malonate

Downstream raw materials:

Trimethylacetic acid