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HomeProduct name listPhenethyl isobutyrate

Phenethyl isobutyrate

Synonym(s):2-Phenylethyl 2-methylpropanoate;2-Phenylethyl isobutyrate

  • CAS NO.:103-48-0
  • Empirical Formula: C12H16O2
  • Molecular Weight: 192.25
  • MDL number: MFCD00026441
  • EINECS: 203-116-1
  • SAFETY DATA SHEET (SDS)
  • Update Date: 2024-10-24 21:11:45
Phenethyl isobutyrate Structural

What is Phenethyl isobutyrate?

Chemical properties

Colorless to pale yellow liquid

Chemical properties

Phenethyl isobutyrate occurs in peppermint oils. It has a heavy, fruity, blossom odor and is used accordingly in perfume and flavor compositions.

Chemical properties

Phenethyl isobutyrate has a fruity odor and a bittersweet taste reminiscent of unripe plum, pineapple and banana.

Occurrence

Reported found in Scotch spearmint oil, peppermint oil, beer, cognac, rum, cider, olive and smaller galanga.

The Uses of Phenethyl isobutyrate

Phenylethyl Isobutyrate is a synthetic flavoring agent that is a stable, colorless to light yellow liquid of fruity odor of floral note. It is soluble in alcohol and practically insoluble in water. It should be stored in glass or tin-lined containers. It is used in flavors for peach with applications in beverages, ice cream, candy, and baked goods at 3–13 ppm.

Definition

ChEBI: A carboxylic ester obtained by the formal condensation of 2-phenylethanol with isobutyric acid.

Preparation

By esterification of phenethyl alcohol with n-hexanoic acid.

Taste threshold values

Taste characteristics at 2.5 ppm: floral, waxy, green and rosy with winey, grape and berry nuances.

Synthesis Reference(s)

Tetrahedron Letters, 36, p. 3997, 1995 DOI: 10.1016/0040-4039(95)00697-B

General Description

Phenethyl isobutyrate belongs to the fragrance structural group, Aryl Alkyl Alcohol Simple Acid Esters (AAASAE). It is reported as a fragrance ingredient. Toxicologic and dermatologic review on phenethyl isobutyrate has been reported.

Flammability and Explosibility

Not classified

Safety Profile

Mildly toxic by ingestion. Combustible liquid. When heated to decomposition it emits acrid smoke and irritating fumes.

Properties of Phenethyl isobutyrate

Boiling point: 250 °C (lit.)
Density  0.988 g/mL at 25 °C (lit.)
vapor pressure  3.626-45Pa at 25℃
refractive index  n20/D 1.4873(lit.)
FEMA  2862 | PHENETHYL ISOBUTYRATE
Flash point: 227 °F
solubility  Insoluble in water
form  clear liquid
color  Colorless to light-yellow liquid
Odor fruity, rosy odor
Water Solubility  51-160mg/L at 20-25℃
JECFA Number 992
CAS DataBase Reference 103-48-0(CAS DataBase Reference)
NIST Chemistry Reference Propanoic acid, 2-methyl-, 2-phenylethyl ester(103-48-0)
EPA Substance Registry System 2-Phenylethyl isobutyrate (103-48-0)

Safety information for Phenethyl isobutyrate

Signal word Warning
Pictogram(s)
ghs
Flame
Flammables
GHS02
ghs
Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H226:Flammable liquids
H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
Precautionary Statement Codes P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking.
P233:Keep container tightly closed.
P240:Ground/bond container and receiving equipment.
P241:Use explosion-proof electrical/ventilating/lighting/…/equipment.
P242:Use only non-sparking tools.
P243:Take precautionary measures against static discharge.
P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
P332+P313:IF SKIN irritation occurs: Get medical advice/attention.
P337+P313:IF eye irritation persists: Get medical advice/attention.
P370+P378:In case of fire: Use … for extinction.
P403+P235:Store in a well-ventilated place. Keep cool.

Computed Descriptors for Phenethyl isobutyrate

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