Heptenoic acid

Base Information

• Chemical Name: Heptenoic acid
• CAS No.: 18999-28-5
• Molecular Formula: C7H12 O2
• Molecular Weight: 128.171
• Hs Code.: 2916190090
• European Community (EC) Number: 246-912-4
• DSSTox Substance ID: DTXSID6067090
• Wikidata: Q27116718
• Mol file: 18999-28-5.mol

Synonyms:Heptenoic acid;25377-46-2;heptaenoic acid;DTXSID6067090;EINECS 246-912-4;FT-0612485;D90864;Q27116718

Chemical Property of Heptenoic acid

Chemical Property:

• Appearance/Colour: colorless to pale yellow clear liquid
• Vapor Pressure: 0.0295mmHg at 25°C
• Refractive Index: 1.4540-1.4580
• Boiling Point: 226.6 °C at 760 mmHg
• Flash Point: 133.4 °C
• PSA: 37.30000
• Density: 0.968 g/cm³
• LogP: 1.81740
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 2.1
• 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

2-Heptenoic Acid (contains 3-Heptenoic Acid) >90.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC=CC(=O)O

Technology Process of Heptenoic acid

There total 13 articles about Heptenoic 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: 97.0%

butyraldehyde (123-72-8) + chloroacetic acid (79-11-8) → 3-(n-Butyl)acrylic acid (18999-28-5)

Guidance literature:

With iron; zinc; at 50 ℃;

Reference yield: 96.0%

1,3-dibromo-1,1-difluoroheptane (122093-60-1) → 3-(n-Butyl)acrylic acid (18999-28-5)

Guidance literature:

With potassium hydroxide; water; at 130 - 140 ℃; for 7h;

DOI:10.1021/jo00277a048

Reference yield: 84.0%

2-(hex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (154820-94-7) + carbon dioxide (124-38-9,18923-20-1) → 3-(n-Butyl)acrylic acid (18999-28-5)

Guidance literature:

With copper(l) iodide; cesium fluoride; sodium t-butanolate; 1,3-bis[2,6-diisopropylphenyl]imidazolium chloride; at 120 ℃; for 24h; Sealed tube;

DOI:10.1002/cssc.201903224

upstream raw materials:

hept-2-en-1-ol

3-Butyl-acrolein

pentanal

malonic acid

Downstream raw materials:

ethyl 2-heptenoate

valeric acid

(ethylenebis(bicyclohexylphosphane))Ni(cis,cis-1,5-cyclooctadiene)

1-hexene

Refernces

• 1、 Wang, Meng-Meng,Lu, Sheng-Mei,Paridala, Kumaraswamy,Li, Can. "Water-initiated hydrocarboxylation of terminal alkynes with CO2and hydrosilane". supporting information. p. 1230 - 1233. Retrieved 2021/02/09.
• 2、 Gevorgyan, Ashot,Hopmann, Kathrin H.,Bayer, Annette. "Exploration of New Biomass-Derived Solvents: Application to Carboxylation Reactions". . p. 2080 - 2088. Retrieved 2020/02/20.