Trimethyl orthovalerate

Base Information

• Chemical Name: Trimethyl orthovalerate
• CAS No.: 13820-09-2
• Molecular Formula: C8H18O3
• Molecular Weight: 162.229
• Hs Code.: 29159000
• European Community (EC) Number: 237-496-5
• UNII: W0X9MOM6VZ
• DSSTox Substance ID: DTXSID4065654
• Nikkaji Number: J101.448J
• Wikidata: Q27292154
• Mol file: 13820-09-2.mol

Synonyms:Trimethyl orthovalerate;1,1,1-Trimethoxypentane;13820-09-2;Pentane, 1,1,1-trimethoxy-;Trimethylorthovalerate;Orthovaleric acid, trimethyl ester;methyl orthovalerate;ortho-n-Valeric acid trimethyl ester;UNII-W0X9MOM6VZ;W0X9MOM6VZ;EINECS 237-496-5;MFCD00008481;1,1,1-trimethoxy-pentane;Trimethyl orthovalerate purum;1,1,1-Trimethoxy-n-pentan;SCHEMBL594044;Trimethyl orthovalerate, 97%;DTXSID4065654;Orthovaleric Acid Trimethyl Ester;TRIMETHYL ORTHOVALERATE [MI];AKOS015915499;FT-0636965;T0981;D92429;EN300-7050513;Trimethyl orthovalerate, purum, >=97.0% (GC);A807347;J-503706;Q27292154

Chemical Property of Trimethyl orthovalerate

Chemical Property:

• Appearance/Colour: Colorless liquid
• Vapor Pressure: 2.51mmHg at 25°C
• Refractive Index: 1.408-1.41
• Boiling Point: 165 °C at 760 mmHg
• Flash Point: 41.7 °C
• PSA: 27.69000
• Density: 0.902 g/cm³
• LogP: 1.76960
• Storage Temp.: Flammables area
• Sensitive.: Moisture Sensitive
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 162.125594432
• Heavy Atom Count: 11
• Complexity: 81.1

Purity/Quality:

98%, ^*data from raw suppliers

Trimethyl Orthovalerate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,F
• Hazard Codes: Xi,F
• Statements: 36/37/38-10-36/38
• Safety Statements: 37/39-26-16-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(OC)(OC)OC
• Uses: Trimethyl orthovalerate is used in the synthesis of 1,2,4-triazolo[1,5-c]pyrimidine derivatives as human adenosine A3 receptor ligands. It can also be used as a precursor to prepare N-sulfonyl and N-sulfinyl imines and imidates. Trimethyl orthovalerate has been used in the preparation of:various 9-O-acyl derivatives of N-acetyl- and N-glycoloyl-neuraminic acid2-methyl, 2-ethyl, 2-propyl and 2-butyl-3-benzimidazolyl-4(3H)-quinazolinones

Technology Process of Trimethyl orthovalerate

There total 5 articles about Trimethyl orthovalerate 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: 58.0%

methanol (67-56-1) + methyl pentanimidate hydrochloride (39739-46-3) → trimethyl orthovalerate (13820-09-2) + methyl valerate (624-24-8)

Guidance literature:

at 20 ℃; for 48h;

DOI:10.1039/c3gc40774h

Reference yield:

pentanonitrile (110-59-8) → trimethyl orthovalerate (13820-09-2) + methyl valerate (624-24-8)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrogenchloride / 24 h / 5 °C

2: 48 h / 20 °C

With hydrogenchloride;

DOI:10.1039/c3gc40774h

Reference yield:

pentanonitrile (110-59-8) → trimethyl orthovalerate (13820-09-2)

Guidance literature:

Multi-step reaction with 2 steps

1: diisopropyl ether; HCl

2: anschliessenden Kochen mit Aether

With hydrogenchloride; di-isopropyl ether;

DOI:10.1021/ja01214a015

upstream raw materials:

methanol

methyl pentanimidate hydrochloride

pentanonitrile

Downstream raw materials:

1-phenyl-hept-1-yn-3-one-dimethylacetal

2-butylimidazole-4,5-dicarbonitrile

(2S,3R)-4-Methyl-3-phenyl-2-propyl-pent-4-enoic acid methyl ester

(2R,3R)-4-Methyl-3-phenyl-2-propyl-pent-4-enoic acid methyl ester

Refernces

• 1、 -. "Process for preparation of adjacently disubstituted ketones". . . Retrieved 2008/06/13.