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  • 589-59-3 Structure
  • Basic information

    1. Product Name: Isobutyl isovalerate
    2. Synonyms: Butanoic acid, 3-methyl-, 2-methylpropyl ester;Butanoicacid,3-methyl-,2-methylpropylester;Isobutyl 3-methylpropanoate;ISOVALERIC ACID ISOBUTYL ESTER 98+%;IsoBUTYL-isoVALERATEFCC;Isobutylisovalerat;ISOBUTYL ISOVALERATE, NATURAL;2-Methyl-1-propyl isovalerate
    3. CAS NO:589-59-3
    4. Molecular Formula: C9H18O2
    5. Molecular Weight: 158.24
    6. EINECS: 209-653-8
    7. Product Categories: C8 to C9;Carbonyl Compounds;Esters
    8. Mol File: 589-59-3.mol
    9. Article Data: 3
  • Chemical Properties

    1. Melting Point: -92.8°C (estimate)
    2. Boiling Point: 168 °C
    3. Flash Point: 57 °C
    4. Appearance: /
    5. Density: 0.853 g/mL at 20 °C(lit.)
    6. Vapor Pressure: 1.43mmHg at 25°C
    7. Refractive Index: n20/D 1.406
    8. Storage Temp.: Sealed in dry,Room Temperature
    9. Solubility: N/A
    10. Merck: 14,5146
    11. CAS DataBase Reference: Isobutyl isovalerate(CAS DataBase Reference)
    12. NIST Chemistry Reference: Isobutyl isovalerate(589-59-3)
    13. EPA Substance Registry System: Isobutyl isovalerate(589-59-3)
  • Safety Data

    1. Hazard Codes: Xi
    2. Statements: 36/37/38
    3. Safety Statements: 26
    4. RIDADR: UN 1993C 3 / PGIII
    5. WGK Germany: 2
    6. RTECS: NY1506000
    7. HazardClass: 3
    8. PackingGroup: III
    9. Hazardous Substances Data: 589-59-3(Hazardous Substances Data)

589-59-3 Usage

Description

Isobutyl isovalerate, also known as 2-Methylpropyl 3-Methylbutyrate, is an organic compound with a chemical formula of C10H20O2. It has an aroma reminiscent of apple and raspberry, and it can be prepared by the oxidation of the corresponding ketone. Isobutyl isovalerate is characterized by its sweet, green, fruity, and banana-like taste with fresh nuances, with a taste threshold value of 20 ppm.

Uses

Used in Flavor and Fragrance Industry:
Isobutyl isovalerate is used as a flavoring agent for its sweet, green, fruity, and banana-like taste. It is commonly used in the manufacture of fruit essences, adding a pleasant aroma to various products.
Used in Food Industry:
Isobutyl isovalerate is used as an additive in the food industry to impart a fruity and fresh taste to products, particularly those with apple or raspberry flavors.
Used in Beverage Industry:
Isobutyl isovalerate is used in the beverage industry to enhance the flavor of drinks, such as fruit juices, soft drinks, and alcoholic beverages, by adding a subtle apple or raspberry note.
Natural Occurrence:
Isobutyl isovalerate has been reported to be found in the oil from fruits of Xanthoxylum piperitum and in the oil of Elsholtzia ciliata. It is also naturally present in banana, white wine, fig, jackfruit, lamb's lettuce, and smaller galanga (Alpinium officinarum Hance).

Preparation

By oxidation of the corresponding ketone.

Check Digit Verification of cas no

The CAS Registry Mumber 589-59-3 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 5,8 and 9 respectively; the second part has 2 digits, 5 and 9 respectively.
Calculate Digit Verification of CAS Registry Number 589-59:
(5*5)+(4*8)+(3*9)+(2*5)+(1*9)=103
103 % 10 = 3
So 589-59-3 is a valid CAS Registry Number.
InChI:InChI=1/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3

589-59-3SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 13, 2017

Revision Date: Aug 13, 2017

1.Identification

1.1 GHS Product identifier

Product name Isobutyl Isovalerate

1.2 Other means of identification

Product number -
Other names Butanoic acid, 3-methyl-, 2-methylpropyl ester

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Food additives -> Flavoring Agents
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:589-59-3 SDS

589-59-3Downstream Products

589-59-3Relevant articles and documents

Nematicidal activity of natural ester compounds and their analogues against pine wood nematode, bursaphelenchus xylophilus

Seo, Seon-Mi,Kim, Junheon,Koh, Sang-Hyun,Ahn, Young-Joon,Park, Il-Kwon

, p. 9103 - 9108 (2015/03/14)

In this study, we evaluated the nematicidal activity of natural ester compounds against the pine wood nematode, Bursaphelenchus xylophilus, to identify candidates for the development of novel, safe nematicides. We also tested the nematicidal activity of synthesized analogues of these ester compounds to determine the structure-activity relationship. Among 28 ester compounds tested, isobutyl 2-methylbutanoate, 3-methylbutyl 2-methylbutanoate, 3-methylbutyl tiglate, 3-methyl-2-butenyl 2- methylbutanoate, and pentyl 2-methylbutanoate showed strong nematicidal activity against the pine wood nematode at a 1 mg/ mL concentration. The other ester compounds showed weak nematicidal activity. The LC50 values of 3-methylbutyl tiglate, isobutyl 2-methylbutanoate, 3-methylbutyl 2-methylbutanoate, 3-methyl-2-butenyl 2-methylbutanoate, and pentyl 2- methylbutanoate were 0.0218, 0.0284, 0.0326, 0.0402, and 0.0480 mg/mL, respectively. The ester compounds described herein merit further study as potential nematicides for pine wood nematode control.

Bis(trimethylsilyl) Peroxide for the Baeyer-Villiger Type Oxidation

Suzuki, M.,Takada, H.,Noyori, R.

, p. 902 - 904 (2007/10/02)

A Baeyer-Villiger type oxidation of ketonic substrates is achievable under aprotic conditions by use of bis(trimethylsilyl) peroxide and a catalytic amount of trimethylsilyl trifluoromethanesulfonate.The oxidation occurs specifically at carbonyl function and carbon-carbon double bonds are not affected.

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