Octyl benzoate

Base Information

• Chemical Name: Octyl benzoate
• CAS No.: 94-50-8
• Molecular Formula: C15H22O2
• Molecular Weight: 234.338
• Hs Code.: 2916310090
• European Community (EC) Number: 202-339-1
• NSC Number: 21846
• UNII: 8JQ9R1SYRZ
• DSSTox Substance ID: DTXSID1059103
• Nikkaji Number: J167.507I
• Wikidata: Q27894190
• ChEMBL ID: CHEMBL118062
• Mol file: 94-50-8.mol

Synonyms:Octyl benzoate;94-50-8;Benzoic acid, octyl ester;n-Octyl benzoate;Benzoic acid octyl ester;capryl benzoate;1-octyl benzoate;8JQ9R1SYRZ;octylbenzoate;EINECS 202-339-1;MFCD00995104;NSC 21846;NSC-21846;AI3-30501;n-octylbenzoate;octylbenzoat-;N-OCTYL BENZOAT;UNII-8JQ9R1SYRZ;DENA PF 681;SCHEMBL132523;OCTYL ALCOHOL, BENZOATE;CHEMBL118062;DTXSID1059103;CHEBI:156236;NSC21846;BENZOIC ACID 1-OCTANYL ESTER;AKOS015915108;AS-17243;SY040460;CS-0162958;FT-0652613;S10798;A844988;Q27894190;1-benzyl-9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purine-6-thione

Chemical Property of Octyl benzoate

Chemical Property:

• Vapor Pressure: 0.000312mmHg at 25°C
• Refractive Index: 1.491
• Boiling Point: 320.7 °C at 760 mmHg
• Flash Point: 135.2 °C
• PSA: 26.30000
• Density: 0.964 g/cm³
• LogP: 4.20390
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 5.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 234.161979940
• Heavy Atom Count: 17
• Complexity: 195

Purity/Quality:

97% ^*data from raw suppliers

OctylBenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCOC(=O)C1=CC=CC=C1
• Uses: Octyl Benzoate is used as a fragrance agent.

Technology Process of Octyl benzoate

There total 89 articles about Octyl 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%

octanol (111-87-5) + benzoic acid anhydride (93-97-0) → n-octyl benzoate (94-50-8)

Guidance literature:

erbium(III) triflate; In acetonitrile; at 50 ℃; for 0.5h;

DOI:10.1002/adsc.200404132

Reference yield: 98.0%

octanol (111-87-5) + benzoic acid tert-butyl ester (774-65-2) → n-octyl benzoate (94-50-8) + tert-butyl alcohol (75-65-0)

Guidance literature:

With cerium(IV) oxide; at 180 ℃; for 15h;

DOI:10.1039/c3gc40408k

Reference yield: 98.0%

1-bromo-octane (111-83-1) + benzoic acid (65-85-0,8013-63-6) → n-octyl benzoate (94-50-8)

Guidance literature:

With tetradecyl(trihexyl)phosphonium bistriflamide; N-ethyl-N,N-diisopropylamine; at 75 ℃;

DOI:10.1016/j.tetlet.2005.03.169

upstream raw materials:

octanol

benzoyl chloride

benzoic acid

2-octyloxy-2-phenyl-benzo[1,3]oxathiole

Downstream raw materials:

octanol

benzoic acid

(4-allylhepta-1,6-dien-4-yl) benzene

Refernces

Direct amidation of carboxylic acids catalyzed by ortho-iodo arylboronic acids: Catalyst optimization, scope, and preliminary mechanistic study supporting a peculiar halogen acceleration effect

10.1021/jo3013258

This research aims to develop a catalytic, direct amidation method using free carboxylic acids and amines, bypassing the need for stoichiometric activation or coupling reagents. The study focuses on optimizing ortho-iodoarylboronic acid catalysts for this reaction, identifying 5-methoxy-2-iodophenylboronic acid (MIBA, 4f) as the most effective catalyst. 5-methoxy-2-iodophenylboronic acid (MIBA, 4f) is identified as the optimal catalyst for direct amidation reactions. It is synthesized through a direct iodination procedure and stands out due to its unique electronic and geometric properties. The methoxy group para to the iodide enhances the electron density on the iodine, which is crucial for the catalytic activity. This catalyst demonstrates superior performance compared to its parent compound, 2-iodophenylboronic acid (4a), by providing higher yields of amide products in shorter reaction times under mild conditions at ambient temperature. It is also recyclable, maintaining its activity upon reuse. The study suggests that the ortho-iodide substituent in 4f plays a key role in the transition state of the amidation process, possibly acting as a hydrogen-bond acceptor. The effectiveness of 4f underscores the importance of specific ring substitution patterns in enhancing catalytic efficiency for direct amidation.

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