Octyl butyrate

Base Information

• Chemical Name: Octyl butyrate
• CAS No.: 110-39-4
• Molecular Formula: C12H24O2
• Molecular Weight: 200.321
• European Community (EC) Number: 203-762-4
• NSC Number: 72032
• UNII: 5YEU4O369L
• DSSTox Substance ID: DTXSID9059387
• Nikkaji Number: J126.506G
• Wikidata: Q27161916
• Metabolomics Workbench ID: 4065
• ChEMBL ID: CHEMBL4634201
• Mol file: 110-39-4.mol

Synonyms:Octyl butyrate;110-39-4;Octyl butanoate;BUTANOIC ACID, OCTYL ESTER;n-Octyl butyrate;Butyric acid, octyl ester;n-Octyl n-butyrate;Caprylyl Butyrate;n-Octyl butanoate;FEMA No. 2807;Butyric Acid Octyl Ester;Octyl butyrate (natural);UNII-5YEU4O369L;5YEU4O369L;EINECS 203-762-4;NSC 72032;NSC-72032;AI3-24204;WE(8:0/4:0);Butanoic acid, octylester;BUTANOATE, OCTYL;Butanoic acid,octylester;butanoic acid octyl ester;Butyric acid n-octyl ester;OCTYL BUTYRATE [FHFI];SCHEMBL332746;Octyl butyrate, >=98%, FG;CAPRYLYL BUTYRATE [INCI];CHEMBL4634201;DTXSID9059387;CHEBI:89726;FEMA 2807;Butyric acid, octyl ester (8CI);NSC72032;LMFA07010420;MFCD00048939;AKOS015914017;Octyl butyrate, natural (US), >=95%;AS-56577;CS-0335387;D95731;A894906;Q27161916

Chemical Property of Octyl butyrate

Chemical Property:

• Vapor Pressure: 0.0349mmHg at 25°C
• Melting Point: -56 °C(lit.)
• Refractive Index: n20/D 1.425(lit.)
• Boiling Point: 241.9 °C at 760 mmHg
• Flash Point: 103.3 °C
• PSA: 26.30000
• Density: 0.87 g/cm³
• LogP: 3.69020
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 10
• Exact Mass: 200.177630004
• Heavy Atom Count: 14
• Complexity: 132

Purity/Quality:

99% ^*data from raw suppliers

Octyl butyrate ≥98%, FG ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCOC(=O)CCC
• Description: Octyl butyrate has a green, herbaceous odor remotely reminiscent of orange but more so of galbanum and parsley with a sweet, melon-like flavor. It may be synthesized from n-octanol and butyric acid in the presence of HCl.

Technology Process of Octyl butyrate

There total 10 articles about Octyl butyrate 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%

octanol (111-87-5) + vinyl n-butyrate (123-20-6,24991-31-9) → n-octyl butyrate (110-39-4)

Guidance literature:

With Cp*2Sm(THF)2; In toluene; Ambient temperature; further reagent: SmI₂;

DOI:10.1021/jo952168m

Reference yield: 96.3%

octanol (111-87-5) + butyric acid (107-92-6) → n-octyl butyrate (110-39-4)

Guidance literature:

With Rhizomucor miehei lipase; In n-heptane; at 40 ℃; for 24h; Enzymatic reaction;

Reference yield: 95.0%

octanol (111-87-5) + butyraldehyde (123-72-8) → n-octyl butyrate (110-39-4)

Guidance literature:

With N,N,N,N,N,N-hexamethylphosphoric triamide; bromine; sodium hydrogencarbonate; In dichloromethane; water;

DOI:10.1016/0040-4039(90)80204-Y

upstream raw materials:

octanol

butyric acid

ethylthioacetic acid ethyl ester

n-chlorooctane

Downstream raw materials:

octanol

1-octyl p-toluenesulfonate

Refernces

• 1、 Hao, Xiuhua,Yoshida, Akihiro,Nishikido, Joji. "Recyclable and selective Lewis acid catalysts for transesterification and direct esterification in a fluorous biphase system: Tin(IV) and hafnium(IV) bis(perfluorooctanesulfonyl)amide complexes". . p. 781 - 785. Retrieved 2004.
• 2、 Tanemura, Kiyoshi,Suzuki, Tsuneo. "Sulfonated polypyrene (S-PPR) as efficient catalyst for esterification of carboxylic acids with equimolar amounts of alcohols without removing water". . p. 1972 - 1975. Retrieved 2013/04/23.
• 3、 Dutta, Kasturi,Dasu, Veeranki Venkata. "Synthesis of short chain alkyl esters using cutinase from Burkholderia cepacia NRRL B2320". experimental part. p. 150 - 156. Retrieved 2012/07/01.