2-Ethylhexyl benzoate

Base Information

• Chemical Name: 2-Ethylhexyl benzoate
• CAS No.: 5444-75-7
• Deprecated CAS: 1240324-30-4
• Molecular Formula: C15H22O2
• Molecular Weight: 234.338
• Hs Code.: 2916310090
• European Community (EC) Number: 226-641-8
• NSC Number: 19155
• UNII: R63ZWW1A13
• DSSTox Substance ID: DTXSID4041654
• Nikkaji Number: J210.483K
• Wikidata: Q27287844
• Metabolomics Workbench ID: 152547
• ChEMBL ID: CHEMBL3184685
• Mol file: 5444-75-7.mol

Synonyms:2-Ethylhexyl benzoate;5444-75-7;Benzoic acid, 2-ethylhexyl ester;Ethylhexyl benzoate;2-Ethyl-1-hexanol benzoate;Benzoic Acid 2-Ethylhexyl Ester;UNII-R63ZWW1A13;R63ZWW1A13;DTXSID4041654;EINECS 226-641-8;NSC 19155;NSC-19155;EC 226-641-8;2-Ethylhexylbenzoate;benzoic acid 2-ethyl-hexyl ester;FINSOLV EB;SCHEMBL79515;HI-ESTER B 508;CHEMBL3184685;DTXCID2021654;FEMA NO. 4630;2-Ethylhexyl benzoate, AldrichCPR;ETHYLHEXYL BENZOATE [INCI];NSC19155;Tox21_301476;MFCD00072620;AKOS016846200;DB11291;1-HEXANOL, 2-ETHYL-, BENZOATE;s12391;NCGC00255605-01;CAS-5444-75-7;B1977;CS-0186634;FT-0612280;Q27287844

Chemical Property of 2-Ethylhexyl benzoate

Chemical Property:

• Vapor Pressure: 0.000507mmHg at 25°C
• Refractive Index: 1.49
• Boiling Point: 313.1 °C at 760 mmHg
• Flash Point: 132 °C
• PSA: 26.30000
• Density: 0.963 g/cm³
• LogP: 4.05980
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: 400μg/L at 20℃
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 234.161979940
• Heavy Atom Count: 17
• Complexity: 207

Purity/Quality:

99.9% ^*data from raw suppliers

2-Ethylhexyl Benzoate >99.0%(GC) ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1

Technology Process of 2-Ethylhexyl benzoate

There total 14 articles about 2-Ethylhexyl 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%

benzoic acid methyl ester (93-58-3,5705-52-2,80226-58-0) + 2-Ethylhexyl alcohol (104-76-7) → methanol (67-56-1) + Velate 368 (5444-75-7)

Guidance literature:

With phosphorus pentoxide; potassium carbonate; Aliquat 336; In neat (no solvent); for 8h; under 20 Torr; Product distribution; Ambient temperature;

DOI:10.1016/S0040-4039(00)80548-1

Reference yield: 98.0%

2-Ethylhexyl alcohol (104-76-7) + benzoic acid (65-85-0,8013-63-6) → Velate 368 (5444-75-7)

Guidance literature:

With titanium(IV) isopropylate; In water; at 170 - 220 ℃; for 4.5h; Inert atmosphere;

Reference yield: 96.0%

2-Ethylhexyl alcohol (104-76-7) + 2-benzoyl-4,5-dichloropyridazin-3(2H)-one (155164-66-2) → Velate 368 (5444-75-7)

Guidance literature:

In neat (no solvent); at 100 ℃; for 0.0833333h; Sealed tube; Green chemistry;

DOI:10.5012/bkcs.2013.34.11.3410

upstream raw materials:

benzoic acid, butyl ester

sodium butanolate

2-Ethylhexyl alcohol

benzoic acid

Refernces

• 1、 -. "Plasticizer composition and resin composition including same". Page/Page column 16-17. . Retrieved 2020/12/18.
• 2、 Huy, Peter H.,Filbrich, Isabel. "A General Catalytic Method for Highly Cost- and Atom-Efficient Nucleophilic Substitutions". supporting information. p. 7410 - 7416. Retrieved 2018/04/30.