Benzyl isovalerate

Base Information

• Chemical Name: Benzyl isovalerate
• CAS No.: 103-38-8
• Molecular Formula: C12H16 O2
• Molecular Weight: 192.258
• Hs Code.: 29156000
• European Community (EC) Number: 203-106-7
• NSC Number: 46124
• UNII: 87UKH01DMA
• DSSTox Substance ID: DTXSID1047603
• Nikkaji Number: J36.795H
• Wikidata: Q27269851
• Metabolomics Workbench ID: 45226
• ChEMBL ID: CHEMBL3184059
• Mol file: 103-38-8.mol

Synonyms:Benzyl isovalerate;Benzyl 3-methylbutanoate;103-38-8;Butanoic acid, 3-methyl-, phenylmethyl ester;Benzyl isopentanoate;Benzyl 3-methylbutyrate;ISOVALERIC ACID, BENZYL ESTER;Benzyl 3-methyl butyrate;Benzyl isovalerianate;Phenylmethyl 3-methylbutanoate;Isopropyl acetic acid, benzyl ester;Isopentanoic acid, phenylmethyl ester;FEMA No. 2152;benzylisovalerate;Butanoic acid, 3-methyl-, phenylethyl ester;Benzyl isovalerate (natural);NSC 46124;Phenylmethyl isovalerate;EINECS 203-106-7;UNII-87UKH01DMA;BRN 2503435;87UKH01DMA;AI3-02953;DTXSID1047603;NSC-46124;Isovaleric acid-benzyl ester;SCHEMBL111390;WLN: 1Y1&1VO1R;BENZYL ISOVALERATE [FCC];Butanoic acid, phenylethyl ester;CHEMBL3184059;DTXCID9027603;FEMA 2152;Phenyl methyl 3-methyl butanoate;3-methylbutyric acid benzyl ester;BENZYL ISOVALERATE [FHFI];Phenylmethyl (benzyl) isovalerate;CHEBI:179904;NCI-C-54717;NSC46124;Tox21_302504;MFCD00048348;AKOS024437454;LS-2579;3-methylbutanoic acid phenylmethyl ester;Benzyl isovalerate, >=98%, FCC, FG;NCGC00256892-01;AS-58238;CAS-103-38-8;B6099;CS-0273910;FT-0622772;D95343;Q27269851;Z18259706

Chemical Property of Benzyl isovalerate

Chemical Property:

• Vapor Pressure: 0.0294mmHg at 25°C
• Refractive Index: n20/D 1.488(lit.)
• Boiling Point: 245°Cat760mmHg
• Flash Point: 98.9°C
• PSA: 26.30000
• Density: 1g/cm³
• LogP: 2.77590
• Water Solubility.: 238.219mg/L at 30℃
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 192.115029749
• Heavy Atom Count: 14
• Complexity: 169

Purity/Quality:

99.9% ^*data from raw suppliers

Benzyl Isovalerate ^*data from reagent suppliers

Safty Information:

• Statements: 36/38
• Safety Statements: 24/25-37-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC(=O)OCC1=CC=CC=C1

Technology Process of Benzyl isovalerate

There total 23 articles about Benzyl isovalerate 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%

Ethyl isovalerate (108-64-5) + benzyl alcohol (100-51-6,185532-71-2) → benzyl isovalerate (103-38-8)

Guidance literature:

titanium tetrachloride; In toluene; for 4h; Heating;

DOI:10.1016/S0040-4020(02)00966-3

Reference yield: 96.0%

isovaleraldehyde (590-86-3) + benzyl alcohol (100-51-6,185532-71-2) → benzyl isovalerate (103-38-8)

Guidance literature:

With dmap; 3,5,3',5'-tetra-tert-butyl-4,4'-diphenoquinone; C₂₃H₁₉Cl₃N₃⁽¹⁺⁾*Cl^(1-); benzoic acid; In tetrahydrofuran; at 20 ℃; for 2h;

DOI:10.1002/anie.202104712

Reference yield: 80.0%

C12H16N2O2 (1160845-88-4) → benzyl isovalerate (103-38-8)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In chloroform; for 24h; Reflux;

DOI:10.1016/j.tetlet.2009.03.118

upstream raw materials:

aluminum ethoxide

benzaldehyde

isovaleraldehyde

sodium isovalerate

Downstream raw materials:

2-((benzyloxy)carbonyl)-3-methylbutanoic acid

3-methylbutyric acid

C₁₈H₂₆O₄

Refernces

• 1、 Berkessel, Albrecht,Biswas, Animesh,Harnying, Wacharee,Sudkaow, Panyapon. "N-Heterocyclic Carbene/Carboxylic Acid Co-Catalysis Enables Oxidative Esterification of Demanding Aldehydes/Enals, at Low Catalyst Loading". supporting information. p. 19631 - 19636. Retrieved 2021/08/09.
• 2、 Yatham, Veera Reddy,Harnying, Wacharee,Kootz, Darius,Neud?rfl, J?rg-M.,Schl?rer, Nils E.,Berkessel, Albrecht. "1,4-Bis-Dipp/Mes-1,2,4-Triazolylidenes: Carbene Catalysts That Efficiently Overcome Steric Hindrance in the Redox Esterification of α- And β-Substituted α,β-Enals". supporting information. p. 2670 - 2677. Retrieved 2016/03/12.