Propyl isovalerate

Base Information

• Chemical Name: Propyl isovalerate
• CAS No.: 557-00-6
• Molecular Formula: C8H16O2
• Molecular Weight: 144.214
• European Community (EC) Number: 209-148-2
• UNII: 802KM69CKR
• DSSTox Substance ID: DTXSID70204230
• Nikkaji Number: J429D
• Wikidata: Q27161915
• Metabolomics Workbench ID: 45230
• Mol file: 557-00-6.mol

Synonyms:PROPYL ISOVALERATE;Propyl 3-methylbutanoate;557-00-6;Butanoic acid, 3-methyl-, propyl ester;Propyl isopentanoate;Isovaleric acid, propyl ester;Propyl 3-methylbutyrate;Propyl isovalerianate;FEMA No. 2960;EINECS 209-148-2;Propyl isovalerate (natural);n-Propyl iso-valerate;BRN 1747146;UNII-802KM69CKR;AI3-33613;802KM69CKR;3-Methylbutanoic acid, propyl ester;Butanoic acid, 3-methyl-, propyl ester (9CI);n-propyl isovalerate;Propyl 3-methylbutanoate #;SCHEMBL133737;CHEBI:89725;FEMA 2960;3-methylbutyric acid propyl ester;DTXSID70204230;PROPYL ISOVALERATE [FHFI];3-methylbutanoic acid propyl ester;3-methyl butanoic acid propyl ester;LMFA07011003;AKOS008947870;LS-3075;CS-0453597;FT-0702601;Propyl isovalerate, natural (US), >=98%, FG;Q27161915

Chemical Property of Propyl isovalerate

Chemical Property:

• Appearance/Colour: colourless, mobile liquid/fruity odour
• Vapor Pressure: 2.91mmHg at 25°C
• Melting Point: -63.35°C (estimate)
• Refractive Index: n20/D 1.403
• Boiling Point: 156.3 °C at 760 mmHg
• Flash Point: 46.7 °C
• PSA: 26.30000
• Density: 0.876 g/cm³
• LogP: 1.98570
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 144.115029749
• Heavy Atom Count: 10
• Complexity: 97.4

Purity/Quality:

99% ^*data from raw suppliers

Propyl isovalerate ^*data from reagent suppliers

Safty Information:

• Statements: 10
• Safety Statements: 16

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCOC(=O)CC(C)C

Technology Process of Propyl isovalerate

There total 1 articles about Propyl isovalerate 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: 64.3%

propan-1-ol (71-23-8) + 3-methylbutyric acid (503-74-2) → propyl isovalerate (557-00-6)

Guidance literature:

With Rhizomucor miehei lipase; In n-heptane; at 40 ℃; for 24h; Enzymatic reaction;

Reference yield:

propyl isovalerate (557-00-6) → propan-1-ol (71-23-8) + 3-methylbutyric acid (503-74-2)

Guidance literature:

With sulfuric acid; water; In 1,4-dioxane; at 60 ℃; Rate constant; Equilibrium constant;

upstream raw materials:

propan-1-ol

3-methylbutyric acid

Downstream raw materials:

propan-1-ol

3-methylbutyric acid

Refernces

• 1、 Divakar, Soundar. "Structure-function correlation in lipase catalysed esterification reactions of short and medium carbon chain length alcohols and acids". . p. 1919 - 1922. Retrieved 2007/10/03.