2-(3-Butenyl)benzoic acid

Base Information

• Chemical Name: 2-(3-Butenyl)benzoic acid
• CAS No.: 89730-30-3
• Molecular Formula: C11H12O2
• Molecular Weight: 176.215
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID70520467
• Nikkaji Number: J1.557.719C
• Wikidata: Q82384389
• Mol file: 89730-30-3.mol

Synonyms:2-(3-BUTENYL)BENZOIC ACID;89730-30-3;2-but-3-enylbenzoic acid;MFCD02259910;Benzoic acid, 2-(3-butenyl)-;2-(But-3-en-1-yl)benzoic acid;SCHEMBL4430320;DTXSID70520467;2-(3-BUTENYL)BENZOICACID;AKOS006276034;F91616

Chemical Property of 2-(3-Butenyl)benzoic acid

Chemical Property:

• Vapor Pressure: 0.00108mmHg at 25°C
• Boiling Point: 288.4oC at 760 mmHg
• Flash Point: 136.3oC
• PSA: 37.30000
• Density: 1.081g/cm3
• LogP: 2.50340
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 176.083729621
• Heavy Atom Count: 13
• Complexity: 187

Purity/Quality:

97% ^*data from raw suppliers

2-(3-Butenyl)benzoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CCCC1=CC=CC=C1C(=O)O

Technology Process of 2-(3-Butenyl)benzoic acid

There total 6 articles about 2-(3-Butenyl)benzoic 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: 98.0%

ortho-methylbenzoic acid (118-90-1) + allyl bromide (106-95-6) → 2-(but-3-en-1-yl)benzoic acid (89730-30-3)

Guidance literature:

ortho-methylbenzoic acid; With lithium diisopropyl amide; In tetrahydrofuran; n-heptane; ethylbenzene; at 0 ℃; for 3h; Inert atmosphere;

allyl bromide; In tetrahydrofuran; n-heptane; ethylbenzene; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1021/acs.orglett.0c02008

Reference yield: 90.0%

2-(3-buten-1-yl)-benzoic acid methyl ester (179735-72-9) → 2-(but-3-en-1-yl)benzoic acid (89730-30-3)

Guidance literature:

With potassium hydroxide; In methanol;

DOI:10.1021/jo0017234

Reference yield: 71.0%

2-<3-Brom-3-(methylsulfonyl)propyl>benzoesaeure (89730-22-3) → 2-(but-3-en-1-yl)benzoic acid (89730-30-3)

Guidance literature:

With sodium; In ethanol; for 0.75h; Heating;

upstream raw materials:

2-<3-Brom-3-(methylsulfonyl)propyl>benzoesaeure

2-(3-buten-1-yl)-benzoic acid methyl ester

methyl 2-(3-oxopropane)benzoate

3,4-dihydronaphthalene-1(2H)-one

Downstream raw materials:

methyl 3-(2-(but-3-enyl)phenyl)propiolate

3-(2-(but-3-enyl)phenyl)propiolic acid

1-(1-phenyl-3-butene-1-yl)-2-(hydroxymethyl)benzene

2-(1-phenylbut-3-enyl)benzaldehyde