Heptyl hexanoate

Base Information

• Chemical Name: Heptyl hexanoate
• CAS No.: 6976-72-3
• Molecular Formula: C13H26 O2
• Molecular Weight: 214.348
• European Community (EC) Number: 230-239-8
• NSC Number: 24779
• DSSTox Substance ID: DTXSID10220050
• Nikkaji Number: J115.075H
• Wikidata: Q63398921
• Mol file: 6976-72-3.mol

Synonyms:Heptyl hexanoate;6976-72-3;n-Heptyl hexanoate;Hexanoic acid, heptyl ester;EINECS 230-239-8;AI3-31118;hexanoic acid heptyl ester;Hexanoic acid, heptylester;Heptyl hexanoate #;Caproic acid heptyl ester;SCHEMBL333834;DTXSID10220050;NSC24779;MFCD00048909;NSC 24779;NSC-24779;AKOS037649300;BS-17947;CS-0160305;D81374;Q63398921

Chemical Property of Heptyl hexanoate

Chemical Property:

• Vapor Pressure: 0.0136mmHg at 25°C
• Melting Point: -34.4°C
• Refractive Index: 1.4293
• Boiling Point: 258.6°C at 760 mmHg
• Flash Point: 109.6°C
• PSA: 26.30000
• Density: 0.869g/cm³
• LogP: 4.08030
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 11
• Exact Mass: 214.193280068
• Heavy Atom Count: 15
• Complexity: 144

Purity/Quality:

98.5% ^*data from raw suppliers

HEPTYL CAPROATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCOC(=O)CCCCC

Technology Process of Heptyl hexanoate

There total 7 articles about Heptyl hexanoate 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:

n-heptan1ol (111-70-6) + hexanoic acid (142-62-1) → n-heptyl hexanoate (6976-72-3)

Guidance literature:

With sulfuric acid; at 100 ℃; for 1h;

DOI:10.1021/jf052635t

Reference yield:

hexan-1-ol (111-27-3) → n-heptyl hexanoate (6976-72-3)

Guidance literature:

With C₂₇H₃₁ClN₄ORu; sodium t-butanolate; In toluene; for 45h; Time; Glovebox; Reflux;

DOI:10.1021/acs.organomet.6b00009

Reference yield:

n-heptan1ol (111-70-6) → heptyl heptanoate (624-09-9) + pentanoic acid heptyl ester (5451-80-9) + n-heptyl hexanoate (6976-72-3)

Guidance literature:

With oxygen; at 150 ℃; for 48h;

DOI:10.1002/cctc.201900704

upstream raw materials:

1-Iodoheptane

n-heptan1ol

hexanoic acid

hexan-1-ol

Downstream raw materials:

hexan-1-ol

Refernces

• 1、 Kim, Daniel,Le, Linh,Drance, Myles J.,Jensen, Kelsey H.,Bogdanovski, Kristijan,Cervarich, Tia N.,Barnard, Melissa G.,Pudalov, Natalie J.,Knapp, Spring Melody M.,Chianese, Anthony R.. "Ester Hydrogenation Catalyzed by CNN-Pincer Complexes of Ruthenium". . p. 982 - 989. Retrieved 2016/05/09.
• 2、 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 2015/08/25.