Cyclohexyl acetate

Base Information

• Chemical Name: Cyclohexyl acetate
• CAS No.: 622-45-7
• Molecular Formula: C8H14 O2
• Molecular Weight: 142.198
• Hs Code.: 2915390090
• European Community (EC) Number: 210-736-6
• ICSC Number: 0426
• NSC Number: 8772
• UN Number: 2243
• UNII: UL0RS4H1UE
• DSSTox Substance ID: DTXSID6052299
• Nikkaji Number: J2.088E
• Wikidata: Q2706345
• Metabolomics Workbench ID: 44842
• Mol file: 622-45-7.mol

Synonyms:CYCLOHEXYL ACETATE;622-45-7;Acetic acid, cyclohexyl ester;Hexalin acetate;Cyclohexanyl acetate;Adronal acetate;Cyclohexanol, acetate;Cyclohexanolazetat;Acetic Acid Cyclohexyl Ester;Cyclohexane acetate;Cyclohexylester kyseliny octove;FEMA No. 2349;Cyclohexanolazetat [German];NSC 8772;HSDB 2820;EINECS 210-736-6;UNII-UL0RS4H1UE;UN2243;UL0RS4H1UE;Cyclohexylester kyseliny octove [Czech];BRN 1906543;AI3-03294;Cyclohexyl ester of acetic acid;DTXSID6052299;NSC-8772;Cyclohexanolazetat (german);Cyclohexyl acetate [UN2243] [Flammable liquid];4-06-00-00036 (Beilstein Handbook Reference);cyclohexylacetat;Cyclohexylacetate;Acetoxycyclohexane;cyclohexyl ethanoate;H.A. solvent;6-acetoxycyclohexane;acetic acid cyclohexyl;CYC (CHRIS Code);Cyclohexyl acetate, 99%;WLN: L6TJ AOV1;SCHEMBL93396;CYCLOHEXANOL, ACETATE-;CYCLOHEXYL ACETATE [FCC];DTXCID0030871;CHEBI:31447;FEMA 2349;CYCLOHEXYL ACETATE [FHFI];CYCLOHEXYL ACETATE [HSDB];NSC8772;Cyclohexyl acetate, >=98%, FG;Tox21_303723;MFCD00003850;NA2243;AKOS015916121;LS-2646;UN 2243;NCGC00357035-01;CAS-622-45-7;A0028;FT-0621742;A833670;Cyclohexyl acetate [UN2243] [Flammable liquid];Q2706345

Chemical Property of Cyclohexyl acetate

Chemical Property:

• Appearance/Colour: COLOURLESS LIQUID
• Vapor Pressure: 1.29mmHg at 25°C
• Melting Point: -77 °C
• Refractive Index: n20/D 1.439(lit.)
• Boiling Point: 173 °C at 760 mmHg
• Flash Point: 58 ºC
• PSA: 26.30000
• Density: 0.966
• LogP: 1.88220
• Storage Temp.: Store below +30°C.
• Solubility.: 2g/l
• Water Solubility.: 1.597g/L(20 oC)
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 142.099379685
• Heavy Atom Count: 10
• Complexity: 114
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

Cyclohexyl Acetate >99.0%(GC) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 38
• Safety Statements: 26-28-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Esters (
• Canonical SMILES: CC(=O)OC1CCCCC1
• Inhalation Risk: A harmful contamination of the air will not or will only very slowly be reached on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is mildly irritating to the eyes, skin and respiratory tract. The substance may cause effects on the central nervous system. Ingestion of large amounts could cause lowering of consciousness.
• Effects of Long Term Exposure: The substance defats the skin, which may cause dryness or cracking.
• Uses: Cyclohexyl Acetate is a synthetic flavoring agent that is a stable, colorless liquid of fruity odor. it is stored in glass, tin, or resin-lined containers. it is used for flavors such as apple, banana, blackberry, and raspberry with applications in beverages, ice cream, candy, and baked goods at 15–110 ppm.

Technology Process of Cyclohexyl acetate

There total 139 articles about Cyclohexyl 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: 99.43%

acetic acid (64-19-7,77671-22-8) + cyclohexene (110-83-8) → cyclohexyl acetate (622-45-7)

Guidance literature:

at 140 - 170 ℃; under 1500.15 Torr; Temperature; Pressure; Reagent/catalyst;

Reference yield: 98.0%

acetyl chloride (75-36-5) + cyclohexanol (108-93-0) → cyclohexyl acetate (622-45-7)

Guidance literature:

With zinc(II) oxide; at 20 ℃; for 0.416667h;

DOI:10.1016/j.tetlet.2005.09.005

Reference yield: 96.2%

ethyl acetate (141-78-6) + cyclohexanol (108-93-0) → cyclohexyl acetate (622-45-7)

Guidance literature:

bis{[2-(dimethylaminomethyl)phenyl]di-n-butyltin(IV)} oxide; at 70 ℃; for 24h;

DOI:10.1016/j.jorganchem.2007.09.018

upstream raw materials:

vinyl acetate

sodium cyclohexanolate

rac-3-acetoxycyclohexene

acetic anhydride

Downstream raw materials:

3-methylene-cyclohexene

(+/-)-trans-2-acetoxy-1-acetoxymethyl-cyclohexane

3,3-Bis-(dimethylamino)-acrylsaeure-cyclohexylester

Cyclohexylidenemethoxy-methyl-diphenyl-silane

Refernces

• 1、 Shatkina et al.. "". . . Retrieved 1972.
• 2、 Bamkole,Emovon. "". . p. 187. Retrieved 1969.
• 3、 Richter,R.F. et al.. "". . p. 4327 - 4330. Retrieved 1972.
• 4、 Xu, Shangjie,Held, Ingmar,Kempf, Bernhard,Mayr, Herbert,Steglich, Wolfgang,Zipse, Hendrik. "The DMAP-catalyzed acetylation of alcohols - A mechanistic study (DMAP = 4-(dimethylamino)pyridine)". . p. 4751 - 4757. Retrieved 2005.
• 5、 Ben-David, Yehoshoa,Diskin-Posner, Yael,Kar, Sayan,Luo, Jie,Milstein, David,Rauch, Michael. "Dehydrogenative ester synthesis from enol ethers and water with a ruthenium complex catalyzing two reactions in synergy". supporting information. p. 1481 - 1487. Retrieved 2022/03/07.