Prenyl benzoate

Base Information

• Chemical Name: Prenyl benzoate
• CAS No.: 5205-11-8
• Molecular Formula: C12H14 O2
• Molecular Weight: 190.242
• Hs Code.: 2916310090
• European Community (EC) Number: 225-998-7
• UNII: O577ZIE86G
• DSSTox Substance ID: DTXSID8047131
• Nikkaji Number: J235.998G
• Wikidata: Q27285354
• Metabolomics Workbench ID: 45560
• ChEMBL ID: CHEMBL2260710
• Mol file: 5205-11-8.mol

Synonyms:Prenyl benzoate;5205-11-8;3-Methyl-2-butenyl benzoate;3-Methylbut-2-enyl benzoate;Benzoic Acid 3-Methyl-2-butenyl Ester;3-methylbut-2-en-1-yl benzoate;2-BUTEN-1-OL, 3-METHYL-, BENZOATE;Benzoic acid, 3-methyl-2-butenyl ester;2-Buten-1-ol, 3-methyl-, 1-benzoate;O577ZIE86G;DTXSID8047131;EINECS 225-998-7;BRN 2046710;Benzoic Acid Prenyl Ester;UNII-O577ZIE86G;SCHEMBL873002;PRENYL BENZOATE [FHFI];CHEMBL2260710;DTXCID6027131;FEMA NO. 4203;3-Methyl-2-butenylbenzoate (1);CHEBI:184557;BDBM233165;Tox21_302705;MFCD00036570;NCGC00256676-01;3-Methyl-2-butenyl benzoate, AldrichCPR;LS-47243;CAS-5205-11-8;B1409;CS-0155164;D88803;Q27285354

Chemical Property of Prenyl benzoate

Chemical Property:

• Vapor Pressure: 0.00387mmHg at 25°C
• Refractive Index: 1.5190-1.5210
• Boiling Point: 280.1°Cat760mmHg
• Flash Point: 125.1°C
• PSA: 26.30000
• Density: 1.018g/cm³
• LogP: 2.80960
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 190.099379685
• Heavy Atom Count: 14
• Complexity: 208

Purity/Quality:

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

3-Methyl-2-butenyl Benzoate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: N
• Statements: 50
• Safety Statements: 61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CCOC(=O)C1=CC=CC=C1)C

Technology Process of Prenyl benzoate

There total 16 articles about Prenyl benzoate 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: 100.0%

Potassium benzoate (582-25-2) + Dimethyl-(3-methyl-2-butenyl)-sulfonium tetrafluoroborate → 3-methyl-2-butenyl benzoate (5205-11-8)

Guidance literature:

In dichloromethane; at 20 ℃; for 67.2h;

Reference yield: 99.0%

benzoyl chloride (98-88-4) + 3-methyl-2-buten-1-ol (556-82-1) → 3-methyl-2-butenyl benzoate (5205-11-8)

Guidance literature:

benzoyl chloride; 3-methyl-2-buten-1-ol; In dichloromethane; at 20 ℃;

With poly{trans-bicyclo[2.2.1]hept-5-ene-2,3-di(chlorocarbonyl)}; In dichloromethane; Heating;

DOI:10.1021/ol0352759

Reference yield: 93.0%

benzoic acid methyl ester (93-58-3,5705-52-2,80226-58-0) + 3-methyl-2-buten-1-ol (556-82-1) → 3-methyl-2-butenyl benzoate (5205-11-8)

Guidance literature:

With tetrabutylammonium acetate; oxiranyl-methanol; In hexane; for 3h; Reflux;

DOI:10.1016/j.tetlet.2019.06.056

upstream raw materials:

trimethylsilyloxirane

phenyl isopropyl sulfone

Potassium benzoate

benzoic acid anhydride

Downstream raw materials:

3-methyl-3-triethylsilyldioxybutyl benzoate

(3-hydroxy-3-methylbutyl) benzoate

C₁₆H₂₆O₄Si

C₂₄H₂₆O₄Si

Refernces

• 1、 Tanaka, Shinji,Nakashima, Takuya,Satou,Oono, Hiromi,Kon, Yoshihiro,Tamura, Masanori,Sato, Kazuhiko. "Epoxide as precatalyst for metal-free catalytic transesterification". . p. 2009 - 2013. Retrieved 2019/07/03.
• 2、 -. "METHOD OF CONVERTING ALCOHOL TO HALIDE". Page/Page column 53; 110; 111; 112. . Retrieved 2017/01/02.