2-Hydroxyethyl heptanoate

Base Information

• Chemical Name: 2-Hydroxyethyl heptanoate
• CAS No.: 16179-38-7
• Molecular Formula: C9H18O3
• Molecular Weight: 174.24
• Hs Code.: 2915900090
• DSSTox Substance ID: DTXSID20454965
• Nikkaji Number: J106.452E
• Wikidata: Q82276787
• Mol file: 16179-38-7.mol

Synonyms:2-hydroxyethyl heptanoate;16179-38-7;Heptanoic acid 2-hydroxyethyl ester;Ethylene glycol monoheptanoate;SCHEMBL2530608;DTXSID20454965;OPIZFHYNWKYUKL-UHFFFAOYSA-N;heptanoic acid 2-hydroxy-ethyl ester

Chemical Property of 2-Hydroxyethyl heptanoate

Chemical Property:

• Boiling Point: 271.0±13.0 °C(Predicted)
• PKA: 13.91±0.10(Predicted)
• PSA: 46.53000
• Density: 0.978±0.06 g/cm3(Predicted)
• LogP: 1.49230
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 174.125594432
• Heavy Atom Count: 12
• Complexity: 112

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(=O)OCCO

Technology Process of 2-Hydroxyethyl heptanoate

There total 3 articles about 2-Hydroxyethyl 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: 14.0%

6-methyl-1,4-dioxa-spiro[4.5]decane (129917-45-9,935-38-6) + 1,2,4,5-tetracyanobenzene (712-74-3) → β-hydroxyethyl heptanoate (16179-38-7) + 2-Hydroxyethyl 6-(2,4,5-tricyanophenyl)heptanoate + 2-Hydroxyethyl 2-methyl-6-(2,4,5-tricyanophenyl)hexanoate

Guidance literature:

With water; In acetonitrile; for 2h; Irradiation;

DOI:10.1021/jo00084a021

Reference yield:

2-hexyl-1,3-dioxolane (1708-34-5) + methyl vinyl ketone (78-94-4,25038-87-3) → ethyl heptanoate (106-30-9) + β-hydroxyethyl heptanoate (16179-38-7) + 4-(2-n-hexyl-1,3-dioxolan-2-yl)butan-2-one

Guidance literature:

With benzophenone; In acetonitrile; for 15h; Title compound not separated from byproducts; Irradiation;

DOI:10.1016/S0040-4020(01)01058-4

Reference yield:

1,3-dioxolane-2-spirocyclohexane (177-10-6) + 1,2,4,5-tetracyanobenzene (712-74-3) → β-hydroxyethyl heptanoate (16179-38-7) + 2-Hydroxyethyl 6-(2,4,5-tricyanophenyl)hexanoate (139071-41-3)

Guidance literature:

In acetonitrile; for 3h; Mechanism; Quantum yield; Irradiation;

DOI:10.1021/jo00037a020

upstream raw materials:

1,3-dioxolane-2-spirocyclohexane

1,2,4,5-tetracyanobenzene

6-methyl-1,4-dioxa-spiro[4.5]decane

2-hexyl-1,3-dioxolane

Downstream raw materials:

ethylene glycol diheptanoate

formaldehyd

ethanol

acetaldehyde

Refernces

• 1、 Mella, Mariella,Freccero, Mauro,Albini, Angelo. "Photochemical Reaction of Benzene-1,2,4,5-tetracarbonitrile with the Ketals of Cyclic and Bicyclic Ketones". . p. 1047 - 1052. Retrieved 2007/10/02.