5451-85-4

Basic information

• Product Name: octyl valerate
• Synonyms: octyl valerate;Pentanoic acid octyl ester;Valeric acid octyl ester;Nsc21870
• CAS NO: 5451-85-4
• Molecular Formula: C₁₃H₂₆O₂
• Molecular Weight: 214.34434
• EINECS: 226-687-9
• Mol File: 5451-85-4.mol
• Article Data: 4

Chemical Properties

• Melting Point: -42.3°C
• Boiling Point: 261.6°C
• Flash Point: 109.6°C
• Appearance: /
• Density: 0.8615
• Vapor Pressure: 0.0136mmHg at 25°C
• Refractive Index: 1.4273
• CAS DataBase Reference: octyl valerate(CAS DataBase Reference)
• NIST Chemistry Reference: octyl valerate(5451-85-4)
• EPA Substance Registry System: octyl valerate(5451-85-4)

Safety Data

• Hazardous Substances Data: 5451-85-4(Hazardous Substances Data)

Usage

General Description

Octyl valerate is an organic compound belonging to the class of esters, specifically the esters of fatty acids and alcohols. It is a clear, colorless liquid with a fruity odor and is commonly used as a flavoring agent in food products and as a fragrance ingredient in cosmetic and personal care products. Its chemical structure consists of an eight-carbon chain (octyl) attached to a valeric acid moiety. Octyl valerate is known for its low toxicity and is considered safe for use in consumer products. It is also used as a solvent and as a plasticizer in plastics and resins.

InChI:InChI=1/C13H26O2/c1-3-5-7-8-9-10-12-15-13(14)11-6-4-2/h3-12H2,1-2H3

Upstream product

• 111-87-5 octanol 
• 109-52-4 valeric acid 
• 624-24-8 methyl valerate 
• 110-62-3 pentanal 

Relevant articles and documents

Transesterification of Methyl 2-Nitroacetate to Superior Esters

Methyl 2-nitroacetate and methyl acetoacetate have in common the presence of an electron-withdrawing substituent geminal to the methyl ester function but the well-known ease of thermal transesterification of methyl acetoacetate has not been found in methyl 2-nitroacetate. The latter gives uncatalysed thermal transesterification only in low yield and at a temperature higher than that of methyl acetoacetate. Comparative experiments provided further insight into the reactions; protic and Lewis acid catalysts promoted the smooth exchange of the alkanoyl groups, observing first the transesterification of methyl 2-nitroacetate with ethanol, already proved difficult to proceed. Dibutyltin(IV)oxide (DBTO) catalyst offered the spur to set up a convenient synthetic methodology from methyl 2-nitroacetate, encompassing higher molecular weight and functionalised alcohols: aliphatic, unsaturated and oxidation sensitive species were suited to react, delivering the corresponding 2-nitroacetate esters in good yields in most cases.

Facile oxidative conversion of alcohols to esters using molecular iodine

A simple, efficient, and high-yield procedure for the oxidative conversion of alcohols to various types of esters and ketones, with molecular iodine and potassium carbonate was successfully carried out.