2-Heptyl butyrate

Base Information

• Chemical Name: 2-Heptyl butyrate
• CAS No.: 39026-94-3
• Molecular Formula: C11H22O2
• Molecular Weight: 186.294
• European Community (EC) Number: 609-607-0
• UNII: BFT3C3F90P
• DSSTox Substance ID: DTXSID80865937
• Nikkaji Number: J126.464H
• Wikidata: Q27274645
• Mol file: 39026-94-3.mol

Synonyms:2-HEPTYL BUTYRATE;39026-94-3;heptan-2-yl butanoate;2-Heptyl butanoate;Butanoic acid, 1-methylhexyl ester;heptan-2-yl butyrate;HEPTAN 2-YL BUTYRATE;1-Methylhexyl butyrate;FEMA No. 3981;(+/-)-Heptan-2-yl butyrate;Heptan-2-yl butyrate, (+/-)-;UNII-BFT3C3F90P;BFT3C3F90P;(+/-) Heptan-2-yl butyrate [FIFH];heptan-2-ylbutyrate;Heptan-2-yl-butyrate;1-Methylhexyl butyrate #;SCHEMBL8362073;Butyric acid heptan-2-yl ester;DTXSID80865937;CHEBI:179751;AKOS006292898;AS-76112;(+/-)- HEPTAN-2-YL BUTYRATE [FHFI];D93438;Q27274645

Chemical Property of 2-Heptyl butyrate

Chemical Property:

• Vapor Pressure: 0.158mmHg at 25°C
• Melting Point: -57.5°C (estimate)
• Refractive Index: 1.3943 (estimate)
• Boiling Point: 214.2oC at 760 mmHg
• Flash Point: 82.9oC
• PSA: 26.30000
• Density: 0.87g/cm3
• LogP: 3.29850
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 186.161979940
• Heavy Atom Count: 13
• Complexity: 132

Purity/Quality:

99% ^*data from raw suppliers

HEPTAN2-YLBUTYRATE 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(C)OC(=O)CCC

Technology Process of 2-Heptyl butyrate

There total 4 articles about 2-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:

2-Heptanol (52390-72-4,543-49-7) + 2,2,2-trichloroethyl butyrate (57392-44-6) → 1,1,1-trichloroethanol (115-20-8) + 1-methylhexyl butanoate (39026-94-3)

Guidance literature:

In diethyl ether; at 35 ℃; Candida cylindracea lipase;

Reference yield:

2-Heptanol (52390-72-4,543-49-7) + butyryl chloride (141-75-3) → 1-methylhexyl butanoate (39026-94-3)

Guidance literature:

With pyridine; dmap; at 20 ℃; Cooling with ice;

DOI:10.1021/jf072464n

Reference yield:

butanoic acid anhydride (106-31-0) + 2-Heptanol (52390-72-4,543-49-7) → 1-methylhexyl butanoate (39026-94-3)

Guidance literature:

With pyridine; at 20 ℃; for 16h;

DOI:10.1016/j.tet.2010.01.053

upstream raw materials:

2-Heptanol

2,2,2-trichloroethyl butyrate

butyric acid

butyryl chloride