Hept-3-enoic acid

Base Information

• Chemical Name: Hept-3-enoic acid
• CAS No.: 29901-85-7
• Molecular Formula: C7H12 O2
• Molecular Weight: 128.171
• Hs Code.: 2916190090
• European Community (EC) Number: 249-943-1
• Nikkaji Number: J1.689.118E
• Mol file: 29901-85-7.mol

Synonyms:Hept-3-enoic acid;(Z)-hept-3-enoic acid;EINECS 249-943-1;(Z)-3-Heptenoic acid;SCHEMBL841087

Chemical Property of Hept-3-enoic acid

Chemical Property:

• Vapor Pressure: 0.0296mmHg at 25°C
• Melting Point: -9.25°C (estimate)
• Refractive Index: 1.4400-1.4450
• Boiling Point: 228 °C
• PKA: 4.51±0.10(Predicted)
• Flash Point: 123.8°C
• PSA: 37.30000
• Density: 0.94
• LogP: 1.81740
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 128.083729621
• Heavy Atom Count: 9
• Complexity: 106

Purity/Quality:

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

3-Heptenoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Hept-3-enoic acid

There total 24 articles about Hept-3-enoic 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: 85.0%

pentanal (110-62-3) + malonic acid (141-82-2) → (E)-hept-3-enoic acid (29901-85-7,68676-74-4,28163-84-0)

Guidance literature:

With piperidine; acetic acid; In dimethyl sulfoxide; at 20 - 100 ℃; Inert atmosphere;

DOI:10.1002/anie.201107317

Reference yield: 46.0%

(E)-2-hexen-1-yl acetate (2497-18-9) + carbon dioxide (124-38-9,18923-20-1) → (E)-hept-3-enoic acid (29901-85-7,68676-74-4,28163-84-0)

Guidance literature:

With nickel(II) bromide dimethoxyethane; manganese; 2.9-dimethyl-1,10-phenanthroline; magnesium chloride; In N,N-dimethyl-formamide; at 50 ℃; for 16h; under 760.051 Torr; Reagent/catalyst; Schlenk technique;

DOI:10.1021/ja509077a

Reference yield:

(E)-2-Hexen-1-ol (928-95-0) + carbon dioxide (124-38-9,18923-20-1) → (E)-hept-3-enoic acid (29901-85-7,68676-74-4,28163-84-0) + (Z)-hept-3-enoic acid (68676-74-4)

Guidance literature:

With bis(acetylacetonate)nickel(II); manganese; 2.9-dimethyl-1,10-phenanthroline; tetrabutylammonium acetate; In N,N-dimethyl-formamide; at 20 ℃; for 15h; under 760.051 Torr; Overall yield = 94 %; diastereoselective reaction; Schlenk technique; Sealed tube;

DOI:10.1021/acs.orglett.7b01208

upstream raw materials:

pentanal

malonic acid

(E)-3-hexen-1-ol

carbon dioxide

Downstream raw materials:

butyric acid

5-propylfuran-2(5H)-one

trans-2-hexenaldehyde

(E)-ethyl hept-3-enoate