Hexyl acetate

Base Information

• Chemical Name: Hexyl acetate
• CAS No.: 142-92-7
• Molecular Formula: C8H16O2
• Molecular Weight: 144.214
• Hs Code.: 29153990
• European Community (EC) Number: 205-572-7,421-230-1,618-129-1
• NSC Number: 7323
• UN Number: 1993
• UNII: 7U7KU3MWT0
• DSSTox Substance ID: DTXSID6022006
• Nikkaji Number: J2.028A
• Wikipedia: Hexyl_acetate
• Wikidata: Q418672
• RXCUI: 1807127
• Metabolomics Workbench ID: 3829
• ChEMBL ID: CHEMBL2228454
• Mol file: 142-92-7.mol

Synonyms:Hexyl acetate;n-Hexyl acetate;142-92-7;Hexyl ethanoate;ACETIC ACID, HEXYL ESTER;1-Hexyl acetate;Acetic Acid Hexyl Ester;n-Hexyl ethanoate;Hexyl alcohol, acetate;l-Hexyl acetate;FEMA No. 2565;Hexyl acetate (natural);Hexylester kyseliny octove;NSC 7323;88230-35-7;HSDB 5641;Hexylester kyseliny octove [Czech];EINECS 205-572-7;Acetic acid n-hexyl ester;Hexyl ester of acetic acid;UNII-7U7KU3MWT0;BRN 1747138;7U7KU3MWT0;AI3-28569;DTXSID6022006;CHEBI:87510;NSC-7323;EC 205-572-7;EC 421-230-1;4-02-00-00159 (Beilstein Handbook Reference);Acetic acid hexyl;Acetate C6;Nat. Hexyl Acetate;MFCD00009524;Hexyl Acetate Natural;Hexyl acetate, 99%;acidic acid hexyl ester;Acetic acid-hexyl ester;HAE (CHRIS Code);N- HEXYL ACETATE;DSSTox_CID_2006;Acetic acid, n-hexyl ester;DSSTox_RID_78665;EXCEED 600;HEXYL ACETATE [FCC];DSSTox_GSID_29061;SCHEMBL94650;HEXYL ACETATE [FHFI];HEXYL ACETATE [INCI];WLN: 6OV1;HEXYL ESTER ACETIC ACID;DTXCID602006;CHEMBL2228454;FEMA 2565;NSC7323;Hexyl acetate, analytical standard;Tox21_200711;Tox21_301393;LMFA07010184;Hexanol, acetato, ramificado y lineal;Hexyl acetate, >=98%, FCC, FG;AKOS015907932;LS-2808;ACETIC ACID, HEXYL ESTER [HSDB];NCGC00248805-01;NCGC00255245-01;NCGC00258265-01;CAS-142-92-7;CAS-88230-35-7;A0032;FT-0621753;Hexyl acetate, natural, >=98%, FCC, FG;A807984;Q418672;J-007722

Chemical Property of Hexyl acetate

Chemical Property:

• Appearance/Colour: colorless liquid
• Vapor Pressure: 0.022mmHg at 25°C
• Melting Point: -80 °C
• Refractive Index: n20/D 1.409(lit.)
• Boiling Point: 171.5 °C at 760 mmHg
• Flash Point: 37.2 °C
• PSA: 26.30000
• Density: 0.878 g/cm³
• LogP: 2.12980
• Storage Temp.: 2-8°C
• Solubility.: 0.4g/l
• Water Solubility.: immiscible
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 144.115029749
• Heavy Atom Count: 10
• Complexity: 89.3
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

Hexyl acetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R10:
• Hazard Codes: R10:
• Statements: 10
• Safety Statements: 16

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Solvents -> Esters (
• Canonical SMILES: CCCCCCOC(=O)C
• Description: Hexyl acetate has a pleasant fruity odor and bittersweet taste suggestive of pear. May be synthesized from n-hexyl alcohol and excess acetic anhydride at the boil or with an excess of acetic acid in the presence of concentrated sulfuric acid.
• Uses: Hexyl Acetate is a flavouring agent due to its fruity odor and it is naturally present in many fruits and alcoholic beverages. n-Hexyl acetate exhibits antimicrobial activity and can be used to improve the safety of minimally processed fruits. It is a fruity smelling fluid used as flavoring agent or in perfumes. It is a green leaf volatile from cabbage Brassica oleracea var. capitata L. It is used as plasticizers. Hexyl acetate was used to study the activity of diamondback moth sex pheromone and larval frass volatiles, as well as green leaf volatiles from cabbage, on the natural enemies of the pest.

Technology Process of Hexyl acetate

There total 71 articles about Hexyl acetate 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%

vinyl acetate (108-05-4,9003-20-7) + hexan-1-ol (111-27-3) → 1-hexyl acetate (142-92-7)

Guidance literature:

With dilithium tetra(tert-butyl)zincate; In toluene; at 0 ℃; for 1h; Inert atmosphere;

DOI:10.1016/j.tetlet.2016.03.096

Reference yield: 98.0%

acetic acid (64-19-7,77671-22-8) + hexan-1-ol (111-27-3) → 1-hexyl acetate (142-92-7)

Guidance literature:

With sulfuric acid; In neat (no solvent); at 20 ℃; for 0.0333333h; under 760.051 Torr; Flow reactor;

DOI:10.1039/c4ra11777h

Reference yield: 93.0%

acetic acid (64-19-7,77671-22-8) + 1-Hexyloxymethyl-4-methoxy-benzene → 1-hexyl acetate (142-92-7) + p-methoxybenzyl acetate (104-21-2)

Guidance literature:

at 90 ℃; for 24h;

DOI:10.1080/00397919408011711

upstream raw materials:

acetic anhydride

hexan-1-ol

potassium acetate

1-Iodohexane

Downstream raw materials:

1-hexene

hexan-1-amine

N-hexylacetamide

hexanal

Refernces

• 1、 Shieh, Chwen-Jen,Chang, Shu-Wei. "Optimized synthesis of lipase-catalyzed hexyl acetate in n-hexane by response surface methodology". . p. 1203 - 1207. Retrieved 2001.
• 2、 Suzuki, M.,Takada, H.,Noyori, R.. "Bis(trimethylsilyl) Peroxide for the Baeyer-Villiger Type Oxidation". . p. 902 - 904. Retrieved 1982.
• 3、 Koszelewski, Dominik,Brodzka, Anna,Madej, Arleta,Trzepizur, Damian,Ostaszewski, Ryszard. "Evaluation of gem-Diacetates as Alternative Reagents for Enzymatic Regio-and Stereoselective Acylation of Alcohols". . p. 6331 - 6342. Retrieved 2021/05/06.
• 4、 Mortazavi, Saeideh-Sadat,Abbasi, Alireza,Masteri-Farahani, Majid. "A new Br?nsted acid MIL-101(Cr) catalyst by tandem post-functionalization; synthesis and its catalytic application". . . Retrieved 2020/05/16.