Heptyl valerate

Base Information

• Chemical Name: Heptyl valerate
• CAS No.: 5451-80-9
• Molecular Formula: C12H24 O2
• Molecular Weight: 200.321
• Hs Code.: 2915600000
• European Community (EC) Number: 226-686-3
• NSC Number: 21862
• UNII: LR3J9VC6SC
• DSSTox Substance ID: DTXSID2063898
• Nikkaji Number: J210.501B
• Wikidata: Q81991081
• Mol file: 5451-80-9.mol

Synonyms:Heptyl valerate;Heptyl pentanoate;5451-80-9;Valeric acid, heptyl ester;Pentanoic acid, heptyl ester;HEPTYL-VALERATE;ENT 30517;39840N;LR3J9VC6SC;EINECS 226-686-3;NSC 21862;NSC-21862;AI3-30517;PENTANOIC ACID HEPTYL ESTER;Heptyl pentanoate #;UNII-LR3J9VC6SC;Valeric acid heptyl ester;SCHEMBL2696955;DTXSID2063898;NSC21862;ENT-30517;FT-0626938

Chemical Property of Heptyl valerate

Chemical Property:

• Vapor Pressure: 0.0349mmHg at 25°C
• Melting Point: -46.4°C
• Refractive Index: 1.4254
• Boiling Point: 241.9°Cat760mmHg
• Flash Point: 99°C
• PSA: 26.30000
• Density: 0.87g/cm³
• LogP: 3.69020
• XLogP3: 4.3
• 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

HEPTYL-VALERATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCCCCOC(=O)CCCC

Technology Process of Heptyl valerate

There total 5 articles about Heptyl valerate 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: 94.1%

n-heptan1ol (111-70-6) + vinyl valerate (5873-43-8) → pentanoic acid heptyl ester (5451-80-9)

Guidance literature:

With lipase B from Candida sp. expressed in Aspergillus niger; In aq. buffer; for 20h; pH=7.2; Green chemistry; Enzymatic reaction;

DOI:10.1039/c9gc00779b

Reference yield: 37.8%

n-heptan1ol (111-70-6) + ethyl n-valerate (539-82-2) → pentanoic acid heptyl ester (5451-80-9)

Guidance literature:

bis{[2-(dimethylaminomethyl)phenyl]di-n-butyltin(IV)} oxide; at 90 ℃; for 4h;

DOI:10.1016/j.jorganchem.2007.09.018

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:

n-heptan1ol

ethyl n-valerate

vinyl valerate

heptanal

Refernces

• 1、 Moharreri, Ehsan,Biswas, Sourav,Deljoo, Bahareh,Kriz, David,Lim, Seyoung,Elliott, Sarah,Dissanayake, Shanka,Dabaghian, Marina,Aindow, Mark,Suib, Steven L.. "Aerobic Self-Esterification of Alcohols Assisted by Mesoporous Manganese and Cobalt Oxide". . p. 3413 - 3422. Retrieved 2019/08/01.