Octyl acetate

Base Information

• Chemical Name: Octyl acetate
• CAS No.: 112-14-1
• Molecular Formula: C10H20O2
• Molecular Weight: 172.268
• Hs Code.: 29153900
• European Community (EC) Number: 203-939-6
• NSC Number: 67348
• UNII: X0FN2J413S
• DSSTox Substance ID: DTXSID8044202
• Nikkaji Number: J1.992E
• Wikipedia: Octyl_acetate
• Wikidata: Q2173897
• Metabolomics Workbench ID: 3842
• ChEMBL ID: CHEMBL2228456
• Mol file: 112-14-1.mol

Synonyms:acetic acid octyl ester;octyl acetate

Chemical Property of Octyl acetate

Chemical Property:

• Appearance/Colour: Clear colourless liquid
• Vapor Pressure: 29.1Pa at 25℃
• Melting Point: -38.5°C
• Refractive Index: n20/D 1.418(lit.)
• Boiling Point: 210.3 °C at 760 mmHg
• Flash Point: 86.1 °C
• PSA: 26.30000
• Density: 0.874 g/cm³
• LogP: 2.91000
• Solubility.: Insoluble in water
• Water Solubility.: 33.69mg/L at 25℃
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 172.146329876
• Heavy Atom Count: 12
• Complexity: 110

Purity/Quality:

99% ^*data from raw suppliers

1-OctylAcetate ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Esters (
• Canonical SMILES: CCCCCCCCOC(=O)C
• Description: Octyl acetate has a fruity odor reminiscent of neroli and jasmine with a fruity, slightly bitter taste suggestive of peach. May be synthesized by acetylation of the corresponding alcohol.
• Uses: Octyl Acetate is a flavoring agent that is a colorless liquid with a fruity odor resembling orange and jasmine. It is miscible in alcohol, oils, and other organic solvents, and insoluble in water. It is obtained by chemical synthesis. 1-Octyl Acetate is a component in essential oil extracts from Arnebia linearifolia which has been seen to promote antioxidant and antimicrobial activity. It is also a flavour ester contributing to products and foods requiring a fruity characteristic. Dyes and metabolites. Octyl acetate may be used as a reference standard for the determination of the analyte in wine samples and orange juice by chromatography based techniques.

Technology Process of Octyl acetate

There total 106 articles about Octyl 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: 74.0%

octanol (111-87-5) + Allyl acetate (591-87-7) → allyl octyl ether (3295-97-4) + n-octyl acetate (112-14-1) + octyl octylate (2306-88-9)

Guidance literature:

With [Ir(1,5-cyclooctadiene)2]PF₆; sodium carbonate; In toluene; at 100 ℃; for 5h;

DOI:10.1021/jo049828k

Reference yield: 31.7%

ethanol (64-17-5) + oct-1-ene (111-66-0,25068-25-1) → octanol (111-87-5) + 1-octen-3-ol (3391-86-4) + 2-octen-1-al (2548-87-0,20664-46-4,2363-89-5) + n-octyl acetate (112-14-1) + 2-octenol (22104-78-5)

Guidance literature:

With water; oxygen; at 75 ℃; for 24h; pH=6.1;

DOI:10.1134/S0036024411070211

Reference yield: 11.0%

octanol (111-87-5) + Allyl acetate (591-87-7) → allyl octyl ether (3295-97-4) + n-octyl acetate (112-14-1)

Guidance literature:

With bis(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; In toluene; at 100 ℃; for 5h;

DOI:10.1021/jo049828k

upstream raw materials:

acetamide

n-chlorooctane

1-Iodooctane

silver(I) acetate

Downstream raw materials:

octanol

oct-1-ene

acetic acid

4-octene

Refernces

• 1、 Barry, J.,Bram, G.,Decodts, G.,Loupy, A.,Pigeon, P.,Sansoulet, J.. "ALKYLATIONS EN ABSENCE DE SOLVANT ORGANIQUE. EFFETS D'ADDITION D'OXYDES MINERAUX ET DE SELS D'AMMONIUM - II. PREPARATION AISEE D'ESTERS PAR ALKYLATION DE L'ANION ACETATE DANS DES CONDITIONS DOUCES ET ECONOMIQUES". . p. 2673 - 2677. Retrieved 1983.
• 2、 Tashiro, Daisuke,Kawasaki, Yumi,Sakaguchi, Satoshi,Ishii, Yasutaka. "An Efficient Acylation of Tertiary Alcohols with Isopropenyl Acetate Mediated by an Oxime Ester and Cp*2Sm(thf)2". . p. 8141 - 8144. Retrieved 1997.
• 3、 Secundo, Francesco,Carrea, Giacomo,Veronese, Francesco Maria. "Discriminating between dispersion and lyoprotection effects in biocatalysis in organic media". . p. 551 - 554. Retrieved 2002.
• 4、 Affrossman,Murray. "". . p. 579. Retrieved 1968.
• 5、 Bram, G.,Decodts, G.. "ALKYLATION OF ANIONS ON SOLID INORGANIC SUPPORTS : AN INTERPRETATION OF THE FUNCTIONS OF THE SUPPORTS". . p. 5011 - 5014. Retrieved 1980.
• 6、 Biesemans, Monique,Mercier, Frederic A. G.,Van Poeck, Manu,Martins, Jose C.,Dumartin, Gilles,Willem, Rudolph. "Interface synthesis, characterization and catalytic properties of dialkyldichlorotin and tetraalkyl distannoxane functionalities grafted to insoluble polystyrene beads by a hexamethylene spacer". . p. 2908 - 2913. Retrieved 2004.
• 7、 Karimi,Seradj. "N-bromosuccinimide (NBS), a novel and highly effective catalyst for acetylation of alcohols under mild reaction conditions". . p. 519 - 520. Retrieved 2001.
• 8、 Chandane, Vishal S.,Rathod, Ajit P.,Wasewar, Kailas L.,Sonawane, Shriram S.. "Efficient cenosphere supported catalyst for the esterification of n-octanol with acetic acid". . p. 818 - 826. Retrieved 2017.
• 9、 Harris, J. Milton,Paley, M. Steven,Sedaghat-Herati, M. R.,McManus, Samuel P.. "Phase-Transfer Catalysis by Poly(ethylene glycol)s of β-Thioethyl Chloride Reactions". . p. 5230 - 5233. Retrieved 1985.
• 10、 Tuter, Melek,Secundo, Francesco,Riva, Sergio,Ayse Aksoy,Ustun, Guldem. "Partial purification of Nigella sativa L. seed lipase and its application in transesterification reactions". . p. 43 - 48. Retrieved 2003.