Butyl heptanoate

Base Information

• Chemical Name: Butyl heptanoate
• CAS No.: 5454-28-4
• Molecular Formula: C11H22O2
• Molecular Weight: 186.294
• Hs Code.: 2915900000
• European Community (EC) Number: 226-707-6
• NSC Number: 23048
• UNII: 0Y61V5656M
• DSSTox Substance ID: DTXSID9063906
• Nikkaji Number: J115.080D
• Wikidata: Q27237336
• Metabolomics Workbench ID: 49417
• Mol file: 5454-28-4.mol

Synonyms:BUTYL HEPTANOATE;5454-28-4;Butyl heptoate;Heptanoic acid, butyl ester;Butyl heptylate;n-Butyl heptanoate;FEMA No. 2199;n-Butyl n-heptanoate;UNII-0Y61V5656M;EINECS 226-707-6;NSC 23048;NSC-23048;0Y61V5656M;AI3-30738;C11H22O2;Heptanoic acid butyl ester;butyl enanthate;BUTYLHEPTANOATE;Enanthic acid butyl ester;Butyl heptanoate, >=98%;SCHEMBL131585;BUTYL HEPTANOATE [FHFI];DTXSID9063906;FEMA 2199;BUTYL HEPTANOATE [USP-RS];CHEBI:179385;NSC23048;LMFA07010794;AKOS017417000;AS-84714;FT-0623330;E77790;Q27237336;Butyl heptanoate, United States Pharmacopeia (USP) Reference Standard

Chemical Property of Butyl heptanoate

Chemical Property:

• Vapor Pressure: 0.09mmHg at 25°C
• Melting Point: ?67.5 °C(lit.)
• Refractive Index: n20/D 1.421(lit.)
• Boiling Point: 224.7 °C at 760 mmHg
• Flash Point: 87.9 °C
• PSA: 26.30000
• Density: 0.872 g/cm³
• LogP: 3.30010
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 186.161979940
• Heavy Atom Count: 13
• Complexity: 121

Purity/Quality:

99% ^*data from raw suppliers

Butyl heptanoate United States Pharmacopeia (USP) Reference Standard ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Esters (
• Canonical SMILES: CCCCCCC(=O)OCCCC
• Uses: Butyl Heptanoate is a synthetic flavoring agent that is a stable, colorless liquid of fruity odor. it is stored in glass or tin containers. it is used in flavors such as apple, blackberry, and ginger beer with applications in candy and baked goods at 25 ppm.

Technology Process of Butyl heptanoate

There total 11 articles about Butyl heptanoate 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: 92.0%

heptanal (111-71-7) + butan-1-ol (71-36-3) → butyl heptanoate (5454-28-4)

Guidance literature:

With dihydrogen peroxide; bromine; In dichloromethane; water; for 2h; Reflux;

Reference yield: 74.0%

1-bromo-hexane (111-25-1) + n-butyl formate (592-84-7) + carbon monoxide (201230-82-2) → butyl heptanoate (5454-28-4)

Guidance literature:

With potassium iodide; <1,5-HDRhCl>2; at 150 ℃; under 4137.2 Torr;

DOI:10.1039/c39860000167

Reference yield: 64.0%

heptanal (111-71-7) + di(methyl)tert-butyl(n-butoxy)silane (37170-50-6) → butyl heptanoate (5454-28-4)

Guidance literature:

With Bromotrichloromethane; In acetonitrile; at 20 ℃; for 30h; Inert atmosphere; Irradiation;

DOI:10.1021/acs.orglett.8b02537

upstream raw materials:

heptanal

butan-1-ol

oenanthic acid

1-bromo-butane

Refernces

• 1、 Pandey, Ganesh,Koley, Suvajit,Talukdar, Ranadeep,Sahani, Pramod Kumar. "Cross-Dehydrogenating Coupling of Aldehydes with Amines/R-OTBS Ethers by Visible-Light Photoredox Catalysis: Synthesis of Amides, Esters, and Ureas". supporting information. p. 5861 - 5865. Retrieved 2018/09/21.
• 2、 Mitani, Michiharu,Pakjamsai, Chitsakon,Tsuchida, Teruko,Kudoh, Hidekazu. "Oligomerization of acrylic acid derivatives by a reaction with the alkylcopper(I)phosphine complex". . p. 112 - 128. Retrieved 2007/10/03.