7779-81-9

Basic information

• Product Name: ISOBUTYL ANGELATE
• Synonyms: isobutyl 2-methylisocrotonate;ISOBUTYL ANGELATE 97+%;2-Butenoic acid, 2-methyl-, 2-methylpropyl ester, (2Z)-;(Z)-2-Methyl-2-butenoic acid 2-methylpropyl ester;2-Methylisocrotonic acid 2-methylpropyl ester;Angelic Acid Isobutyl Ester (Z)-2-Methyl-2-butenoic Acid Isobutyl Ester 2-Methylisocrotonic Acid Isobutyl Ester Isobutyl (Z)-2-Methyl-2-butenoate;(Z)-2-METHYL-2-BUTENOIC ACID ISOBUTYL ESTER;2-methyl-,2-methylpropylester,(z)-2-butenoicaci
• CAS NO: 7779-81-9
• Molecular Formula: C₉H₁₆O₂
• Molecular Weight: 156.22
• EINECS: 231-941-7
• Product Categories: Alphabetical Listings;Flavors and Fragrances;I-L
• Mol File: 7779-81-9.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 176-177 °C(lit.)
• Flash Point: 140 °F
• Appearance: /
• Density: 0.877 g/mL at 25 °C(lit.)
• Vapor Pressure: 0.617mmHg at 25°C
• Refractive Index: n20/D 1.434(lit.)
• Solubility: almost transparency in Methanol
• CAS DataBase Reference: ISOBUTYL ANGELATE(CAS DataBase Reference)
• NIST Chemistry Reference: ISOBUTYL ANGELATE(7779-81-9)
• EPA Substance Registry System: ISOBUTYL ANGELATE(7779-81-9)

Safety Data

• Statements: 36/37/38
• Safety Statements: 26-36/37/39
• RIDADR: UN 3272 3/PG 3
• WGK Germany: 3
• HazardClass: 3
• PackingGroup: III
• Hazardous Substances Data: 7779-81-9(Hazardous Substances Data)

Usage

Description

Isobutyl angelate has a faint, pleasant, chamomile-like odor and flavor. May be synthesized by esterification of isobutyl alcohol with angelic acid.

Chemical Properties

Isobutyl angelate has a winey, fruity aroma

Uses

Isobutyl Angelate is found in Achillea ligustica Asteraceae essential oils which is an antimicrobial against oral microorganisms.

Taste threshold values

Taste characteristics at 50 ppm: sweet fruity, grape-like, with a floral honey background.

InChI:InChI=1/C9H16O2/c1-5-8(4)9(10)11-6-7(2)3/h5,7H,6H2,1-4H3/b8-5-

Upstream product

• 513-38-2 Isobutyl iodide 
• 565-63-9 Angelic acid 
• 78-83-1 2-methyl-propan-1-ol 

Downstream Products

• 37526-87-7 benzyl (Z)-2-methylbut-2-enoate 
• 565-63-9 Angelic acid 
• 127126-06-1 (2S,3R)-α-methylthreonine 

Relevant articles and documents

New neryl esters from Helichrysum italicum (Roth) G. Don (Asteraceae) essential oil

Helichrysum italicum (immortelle) is a dwarf aromatic shrub native to the Mediterranean region. The typical subspecies (italicum) produces an essential oil rich in neryl acetate and characteristic β-diketones, italidiones, highly valued in the perfume industry. As esters are an important group of aroma-active volatiles, herein the composition of the ester fraction of this immortelle chemotype essential oil was studied in detail. Chromatographic separation of Corsican immortelle essential oil enabled the discovery of numerous potentially olfactory-interesting esters of nerol and/or angelic acid, undetectable by direct GC-MS analyses of the unfractioned oil. Four esters of nerol and medium-chain branched fatty acids represent new natural products, while several other esters have a rather restricted occurrence in the Plant Kingdom.