120-50-3

Basic information

• Product Name: ISOBUTYL BENZOATE
• Synonyms: Benzoicacid,2-methylpropylester;benzoicacid2-methylpropylester;ISOBUTYL BENZOATE;FEMA 2185;BENZOIC ACID ISOBUTYL ESTER;2-METHYLPROPYL BENZOATE;ISOBUTYL BENZOATE 98+%;Isobutylbenzoat
• CAS NO: 120-50-3
• Molecular Formula: C11H14O2
• Molecular Weight: 178.23
• EINECS: 204-401-3
• Product Categories: Organics;Alphabetical Listings;Flavors and Fragrances;I-L;C10 to C11;Carbonyl Compounds;Esters;Building Blocks;C10 to C11;Carbonyl Compounds;Chemical Synthesis;Organic Building Blocks
• Mol File: 120-50-3.mol
• Article Data: 48

Chemical Properties

• Boiling Point: 241-242 °C(lit.)
• Flash Point: 205 °F
• Appearance: Clear colorless/Liquid
• Density: 0.996 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.495(lit.)
• BRN: 2045961
• CAS DataBase Reference: ISOBUTYL BENZOATE(CAS DataBase Reference)
• NIST Chemistry Reference: ISOBUTYL BENZOATE(120-50-3)
• EPA Substance Registry System: ISOBUTYL BENZOATE(120-50-3)

Safety Data

• Safety Statements: 24/25
• WGK Germany: 2
• RTECS: DH4185000
• TSCA: Yes
• Hazardous Substances Data: 120-50-3(Hazardous Substances Data)

Usage

Description

Isobutyl benzoate has a floral-leafy odor reminiscent of rose and geranium. May be prepared from benzoic acid and isobutyl alcohol in the presence of HCL catalyst; or by ester exchange between methylbenzoate and isobutyl alcohol in the presence of potassium isobutylate.

Chemical Properties

Different sources of media describe the Chemical Properties of 120-50-3 differently. You can refer to the following data:
1. Isobutyl benzoate has a green, floral-leafy odor reminiscent of rose and geranium.
2. clear colorless liquid

Occurrence

Reported found in cocoa, banana, cherry, papaya, beer and cider.

Uses

Different sources of media describe the Uses of 120-50-3 differently. You can refer to the following data:
1. 2-Methylpropyl Ester Benzoic Acid is an volatile aroma compound found in natural wild cherry wine, litchi ice wine and squid. 2-Methylpropyl Ester Benzoic Acid is also a found as a component in essential oils like Dittrichia graveolens (L.) Greuter, Hypericum rumeliacum Boiss. and Alpinia Officinarum rhizomes.
2. Perfumes and flavors.

Preparation

From benzoic acid and isobutyl alcohol in the presence of HCl catalyst, or by ester exchange between methylbenzoate and isobutyl alcohol in the presence of potassium isobutylate

Definition

ChEBI: A benzoate ester obtained by the formal condensation of benzoic acid with isobutanol.

Taste threshold values

Taste characteristics at 30 ppm: chemical with a sweet, fruity nuance.

InChI:InChI=1/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

Upstream product

• 93-58-3 benzoic acid methyl ester 
• 78-83-1 2-methyl-propan-1-ol 
• 2902-69-4 2,2,2-trichloroacetophenone 
• 555-75-9 aluminum ethoxide 
• 100-52-7 benzaldehyde 
• 78-84-2 isobutyraldehyde 
• 65-85-0 benzoic acid 
• 94-36-0 dibenzoyl peroxide 
• 5057-33-0 N,N-Dimethyl-formamid-diisobutyl-acetal 
• 7402-45-1 α,α,α-tribromoacetophenone 
• 3064-19-5 1-benzoyl-2-(p-tosyl)hydrazine 
• 77229-16-4 N-benzoyl-N'-2,4,6-triisopropylbenzenesulphonylhydrazine 
• 88743-84-4 N-benzoyl-N'-mesitylenesulphonylhydrazine 
• 3899-05-6 peroxyde de benzoyle isovaleroyle 

Downstream Products

• 79-31-2 isobutyric Acid 
• 97-85-8 isobutyl isobutanoate 
• 78-83-1 2-methyl-propan-1-ol 
• 65-85-0 benzoic acid 
• 611-70-1 phenyl isopropyl ketone 
• 103-28-6 benzyl 2-methylpropanoate 
• 100-52-7 benzaldehyde 
• 78-84-2 isobutyraldehyde 
• 108-88-3 toluene 
• 100-51-6 benzyl alcohol 
• 540-88-5 acetic acid tert-butyl ester 
• 110-19-0 2-methylpropyl acetate 
• 611-69-8 rac-2-methyl-1-phenylpropan-1-ol 
• 120-51-4 benzoic acid benzyl ester 

Relevant articles and documents

Zirconium based ion exchangers as catalysts in esterification reactions of benzoic acid

Zirconium based double salts were used as catalysts in esterification reactions of benzoic acid with some primary and secondary alcohols. Ester products were characterized with 1H NMR and FT-IR techniques. Product yields from different set of combinations of benzoic acid and alcohols were monitored using gas chromatography. Double salt based ion exchangers selectively catalyzed esterification reactions based on steric considerations. Electronic factor did not seem to play any role in efficiency of the inorganic ion exchangers as heterogeneous catalysts.

Unusual Reaction of 6-Nitrobenzotriazolyl Carboxylates with Grignard Reagents

The reaction of 6-nitrobenzotriazolyl carboxylates with Grignard reagents afforded various carboxylates in fairly good yields.

N-Aroylbenzotriazoles as Efficient Reagents for o-Aroylation in Absence of Organic Solvent

N-Aroylbenzotriazoles have been shown to be efficient reagents for esterification in the absence of organic solvent. Grinding of N-aroylbenzoytiazoles with twofold excess of alcohols for a couple of hours at room temperature gave corresponding esters in high percentage of yields.

Oxidative esterification of alcohols by a single-side organically decorated Anderson-type chrome-based catalyst

The direct esterification of alcohols with non-noble metal-based catalytic systems faces great challenges. Here, we report a new chrome-based catalyst stabilized by a single pentaerythritol decorated Anderson-type polyoxometalate, [N(C4H9)4]3[CrMo6O18(OH)3C{(OCH2)3CH2OH}], which can realize the efficient transformation from alcohols to esters by H2O2oxidation in good yields and high selectivity without extra organic ligands. A variety of alcohols with different functionalities including some natural products and pharmaceutical intermediates are tolerated in this system. The chrome-based catalyst can be recycled several times and still keep the original configuration and catalytic activity. We also propose a reasonable catalytic mechanism and prove the potential for industrial applications.