Heptyl butyrate

Base Information

• Chemical Name: Heptyl butyrate
• CAS No.: 5870-93-9
• Molecular Formula: C11H22 O2
• Molecular Weight: 186.294
• European Community (EC) Number: 227-526-5
• UNII: 6YF38H29F1
• DSSTox Substance ID: DTXSID0042038
• Nikkaji Number: J115.074J
• Wikidata: Q11024411
• Metabolomics Workbench ID: 4240
• ChEMBL ID: CHEMBL3186512
• Mol file: 5870-93-9.mol

Synonyms:Heptyl butyrate;Heptyl butanoate;5870-93-9;Butanoic acid, heptyl ester;Butyric acid, heptyl ester;FEMA No. 2549;n-Heptyl butanoate;n-Heptyl n-butyrate;Butyric acid heptyl ester;EINECS 227-526-5;BRN 1760253;UNII-6YF38H29F1;AI3-21505;DTXSID0042038;6YF38H29F1;WE(7:0/4:0);SCHEMBL128168;HEPTYL BUTYRATE [FHFI];CHEMBL3186512;DTXCID8022038;Heptyl butyrate, >=98%, FG;FEMA 2549;CHEBI:179373;Tox21_301377;LMFA07010595;MFCD00048908;AKOS015961131;BOC-(S)-3-AMINO-5-HEXYNOICACID;NCGC00255909-01;LS-46306;CAS-5870-93-9;FT-0626932;Q11024411

Chemical Property of Heptyl butyrate

Chemical Property:

• Appearance/Colour: Colourless with characteristic green-tea odour Liquid.
• Vapor Pressure: 0.09mmHg at 25°C
• Melting Point: ?58 °C(lit.)
• Refractive Index: n20/D 1.4215(lit.)
• Boiling Point: 225-226 °C(lit.)
• Flash Point: 195 °F
• PSA: 26.30000
• Density: 0.864 g/mL at 25 °C(lit.)
• 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

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCOC(=O)CCC
• Description: Heptyl cinnamate has a green, leafy odor with a secondary hyacinth note. Heptyl cinnamate is prepared by esterification of nheptanol with cinnamic acid.

Technology Process of Heptyl butyrate

There total 5 articles about Heptyl 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: 81.0%

pentanal (110-62-3) + 1-Bromoheptane (629-04-9) → heptyl butanoate (5870-93-9)

Guidance literature:

With oxygen; 1,8-diazabicyclo[5.4.0]undec-7-ene; 1,3-bis(mesityl)imidazolium chloride; In tetrahydrofuran; at 50 ℃; for 24h; under 760.051 Torr;

DOI:10.1002/ejoc.201100937

Reference yield: 74.0%

n-heptan1ol (111-70-6) + butanoic acid ethyl ester (105-54-4) → heptyl butanoate (5870-93-9)

Guidance literature:

With 1,3-dichlorotetrabutyldistannoxane; In toluene; at 100 ℃; for 6h; Further Variations:; Reagents; Temperatures; Kinetics;

DOI:10.1039/b303978a

Reference yield:

n-heptan1ol (111-70-6) + butyric acid (107-92-6) → heptyl butanoate (5870-93-9)

Guidance literature:

With hydrogenchloride;

upstream raw materials:

n-heptan1ol

butyl butyrate

butyric acid

butanoic acid ethyl ester

Refernces

• 1、 Mungse, Harshal P.,Bhakuni, Niharika,Tripathi, Deependra,Sharma, Om P.,Sain, Bir,Khatri, Om P.. "Fractional distribution of graphene oxide and its potential as an efficient and reusable solid catalyst for esterification reactions". . p. 944 - 951. Retrieved 2015/02/02.
• 2、 Liaquat, Muhammad. "Rapeseed lipase catalyzed synthesis of butyl butyrate for flavour and nutraceutical applications in organic media". experimental part. p. 6 - 13. Retrieved 2012/06/18.