Hexyl benzoate

Base Information

• Chemical Name: Hexyl benzoate
• CAS No.: 6789-88-4
• Molecular Formula: C13H18 O2
• Molecular Weight: 206.285
• Hs Code.: 2916310090
• European Community (EC) Number: 229-856-5
• UNII: VR3C36EKJR
• DSSTox Substance ID: DTXSID9025403
• Nikkaji Number: J36.024D
• Wikidata: Q27291980
• Metabolomics Workbench ID: 49039
• ChEMBL ID: CHEMBL2260717
• Mol file: 6789-88-4.mol

Synonyms:Hexyl benzoate;6789-88-4;N-HEXYL BENZOATE;Benzoic acid, hexyl ester;n-Hexylbenzoate;Benzoic acid n-hexyl ester;Hexylbenzoate;1-Hexyl benzoate;Benzoic Acid Hexyl Ester;Hexylester kyseliny benzoove;FEMA No. 3691;HSDB 6031;EINECS 229-856-5;Hexylester kyseliny benzoove [Czech];UNII-VR3C36EKJR;VR3C36EKJR;BRN 2048117;AI3-02064;DTXSID9025403;4-09-00-00293 (Beilstein Handbook Reference);Benzoic acid hexyl;Hexyl benzoate, FG;CBDivE_016251;HEXYL BENZOATE [FHFI];isopropylphenyldiphenylphosphate;SCHEMBL112029;DTXCID505403;CHEMBL2260717;N-HEXYL BENZOATE [HSDB];FEMA 3691;CHEBI:165206;Tox21_302347;MFCD00051714;AKOS022423753;CS-W015313;LS-1575;NCGC00255207-01;BS-17334;CAS-6789-88-4;B1076;FT-0627050;D70294;A867166;W-104696;Q27291980;n-Hexyl benzoate, (Benzoic acid n-hexyl ester);n-Hexyl benzoate

Chemical Property of Hexyl benzoate

Chemical Property:

• Appearance/Colour: Clear colorless liquid.
• Vapor Pressure: 0.0026mmHg at 25°C
• Refractive Index: n20/D 1.493(lit.)
• Boiling Point: 286.7 ºC at 760 mmHg
• Flash Point: >110 ºC
• PSA: 26.30000
• Density: 0.98
• LogP: 3.42370
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Insoluble in water
• Water Solubility.: 15.1mg/L at 24℃
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 171

Purity/Quality:

99.9% ^*data from raw suppliers

Hexyl Benzoate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R38:Irritating to skin.
• Hazard Codes: R38:Irritating to skin.
• Statements: 38-36/38
• Safety Statements: 36-60-37-26-23

MSDS Files:

Useful:

• Chemical Classes: Other Classes -> Benzoic Acid Derivatives
• Canonical SMILES: CCCCCCOC(=O)C1=CC=CC=C1
• Description: Hexyl benzoate has a woody-green, piney balsamic odor. Hexyl benzoate may be synthesized by esterification of n-hexanol with benzoic acid under azeotropic conditions.
• Uses: Hexyl benzoate is used as a fragrance for soaps, perfumes, and creams.

Technology Process of Hexyl benzoate

There total 73 articles about Hexyl 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: 99.0%

benzoic acid methyl ester (93-58-3,5705-52-2,80226-58-0) + hexan-1-ol (111-27-3) → hexyl benzoate (6789-88-4)

Guidance literature:

With tetrabutylammonium acetate; oxiranyl-methanol; In hexane; for 2h; Reagent/catalyst; Solvent; Catalytic behavior; Reflux;

DOI:10.1016/j.tetlet.2019.06.056

Reference yield: 95.0%

benzoic acid (65-85-0,8013-63-6) + hexan-1-ol (111-27-3) → hexyl benzoate (6789-88-4)

Guidance literature:

With pyrographite; toluene-4-sulfonic acid; for 0.00972222h; Microwave irradiation (600 W);

DOI:10.1080/00304940009355928

Reference yield: 93.0%

benzyl hexyl ether (61103-84-2) → hexyl benzoate (6789-88-4)

Guidance literature:

With tert.-butylhydroperoxide; [bis(acetoxy)iodo]benzene; magnesium acetate; In decane; butyl butyrate; at 0 ℃; chemoselective reaction;

DOI:10.1016/j.tet.2011.10.112

upstream raw materials:

dihexyl phosphonate

benzoic acid

2,2,2-trichloroacetophenone

potassium acetate

Downstream raw materials:

benzoic acid, butyl ester

n-benzoylpyrrolidine

4-benzoylmorpholine

hexan-1-ol

Refernces

• 1、 Gore, Kiran R.,Mittapelli, Lavanya L.. "LiHMDS: Facile, highly efficient and metal-free transesterification under solvent-free condition". . . Retrieved 2020/10/27.
• 2、 Chen, Wei,Liu, Sicheng,Liu, Tingting,Majeed, Irfan,Ye, Xiaojing,Zeng, Zhuo,Zhang, Yuqi,Zhu, Yulin. "NaOTs-promoted transition metal-free C-N bond cleavage to form C-X (X = N, O, S) bonds". supporting information. p. 8566 - 8571. Retrieved 2021/10/20.