EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

prenyl isobutyrate
3-methylbut-2-enyl 2-methylpropanoate

Supplier Sponsors

Name:3-methylbut-2-enyl 2-methylpropanoate
CAS Number: 76649-23-5Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:278-516-2
FDA UNII:6W5A030WDT
Nikkaji Web:J319.350K
XlogP3-AA:2.70 (est)
Molecular Weight:156.22492000
Formula:C9 H16 O2
NMR Predictor:Predict (works with chrome or firefox)
Category:flavor and fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
JECFA Food Flavoring:1828 prenyl isobutyrate
FLAVIS Number:09.695 (Old)
DG SANTE Food Flavourings:09.695 prenyl isobutyrate
FEMA Number:4206 prenyl isobutyrate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: PRENYL ISOBUTYRATE
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.88700 to 0.89600 @ 25.00 °C.
Pounds per Gallon - (est).: 7.381 to 7.456
Refractive Index:1.42700 to 1.43400 @ 20.00 °C.
Boiling Point: 77.00 to 78.00 °C. @ 15.00 mm Hg
Boiling Point: 189.00 to 190.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.579000 mm/Hg @ 25.00 °C. (est)
Flash Point: 145.00 °F. TCC ( 62.78 °C. )
logP (o/w): 2.880 (est)
Soluble in:
 alcohol
 water, 164.4 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: fruity
Odor Strength:medium
fruity blueberry raspberry pomegranate pineapple chrysanthemum honey fruit dried fruit
Odor Description:at 100.00 %. fruity blueberry raspberry pomegranate pineapple chrysanthemum honey dried fruit
Odor and/or flavor descriptions from others (if found).
Bedoukian Research
PRENYL ISOBUTYRATE ≥99.0%, Kosher
Odor Description:Blueberry, raspberry and pomegranate with a touch of pineapple and chrysanthemum undertones w/ a hint of honey. A sweet dried fruit blend on dry down
A lofty odor for topnote complexes.
Taste Description:fruity
Noteworthy in exotic tropical and mango compositions, adding lift.
 
Cosmetic Information:
None found
 
Suppliers:
Bedoukian Research
PRENYL ISOBUTYRATE
≥99.0%, Kosher
Odor: Blueberry, raspberry and pomegranate with a touch of pineapple and chrysanthemum undertones w/ a hint of honey. A sweet dried fruit blend on dry down
Use: A lofty odor for topnote complexes.
Flavor: fruity
Noteworthy in exotic tropical and mango compositions, adding lift.
BOC Sciences
For experimental / research use only.
PRENYL ISOBUTYRATE 99.0%
Grau Aromatics
VERTENOL-iso-BUTYRATE (PRENYL-iso-BUTYRATE)
NI, Kosher
Penta International
PRENYL ISOBUTYRATE, Kosher
SRS Aromatics
VERTENOL ISO BUTYRATE
Taytonn
Prenyl Isobutyrate
 
Safety Information:
European information :
Most important hazard(s):
Xi - Irritant
R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves and eye/face protection.
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category: flavor and fragrance agents
Recommendation for prenyl isobutyrate usage levels up to:
  8.0000 % in the fragrance concentrate.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.01 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 2300 (μg/person/day)
Threshold of Concern:1800 (μg/person/day)
Structure Class: I
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 22
 average usual ppmaverage maximum ppm
baked goods: 10.00000100.00000
beverages(nonalcoholic): 0.300003.00000
beverages(alcoholic): 1.5000015.00000
breakfast cereal: 0.300001.50000
cheese: --
chewing gum: 15.00000100.00000
condiments / relishes: --
confectionery froastings: 1.5000010.00000
egg products: 1.5000010.00000
fats / oils: 1.5000010.00000
fish products: --
frozen dairy: 6.0000060.00000
fruit ices: 3.0000030.00000
gelatins / puddings: 3.0000030.00000
granulated sugar: --
gravies: --
hard candy: 5.0000050.00000
imitation dairy: --
instant coffee / tea: 0.600006.00000
jams / jellies: 3.0000030.00000
meat products: --
milk products: 0.6000060.00000
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: 1.5000015.00000
snack foods: --
soft candy: 3.0000030.00000
soups: --
sugar substitutes: --
sweet sauces: --
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0): 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0): 10.0000050.00000
Processed fruit (04.1): 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 10.0000050.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 5.0000025.00000
Bakery wares (07.0): 10.0000050.00000
Meat and meat products, including poultry and game (08.0): 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 2.0000010.00000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0): 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): --
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 10.0000050.00000
Ready-to-eat savouries (15.0): 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 5.0000025.00000
 
Safety References:
European Food Safety Athority(efsa):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Flavouring Group Evaluation 202: 3-Alkylated aliphatic acyclic alpha,beta-unsaturated aldehydes and precursors with or without additional double bonds from chemical subgroup 1.1.3 of FGE.19[1]
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 95 (FGE.95): Consideration of aliphatic, linear or branched-chain saturated and unsaturated alcohols, aldehydes, acids and related esters evaluated by JECFA (69th meeting) structurally related to esters of branched- and straight-chain aliphatic saturated primary alcohols and of one secondary alcohol, and branched- and straight-chain unsaturated carboxylic acids evaluated by EFSA in FGE.05Rev1 (2008)
View page or View pdf

EPI System: View
EPA Substance Registry Services (TSCA):76649-23-5
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :173535
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
3-methylbut-2-enyl 2-methylpropanoate
Chemidplus:0076649235
 
References:
 3-methylbut-2-enyl 2-methylpropanoate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):173535
Pubchem (sid):135192670
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2009
(IUPAC):Atomic Weights of the Elements 2009 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Everything Added to Food in the United States (EAFUS):View
HMDB (The Human Metabolome Database):HMDB32491
FooDB:FDB010137
Export Tariff Code:2915.60.0000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
balsamic
cinnamyl benzoate
FL/FR
buttery
acetyl isobutyryl
FL/FR
caramellic
alpha,alpha-
dimethyl anisyl acetone
FL/FR
floral
linalyl butyrate
FL/FR
fruity
ethyl lactate
FL/FR
For Flavor
No flavor group found for these
cinnamyl benzoate
FL/FR
alpha,alpha-
dimethyl anisyl acetone
FL/FR
1-
ethoxyethyl acetate
FL
caramellic
caramellic
3-
methyl butyl 2-furyl butyrate
FL
creamy
acetyl isobutyryl
FL/FR
floral
linalyl butyrate
FL/FR
fruity
ethyl lactate
FL/FR
 
Potential Uses:
FRbutter
FRfruit
 
Occurrence (nature, food, other):note
 found in nature
 
Synonyms:
3-methyl but-2-enyl isobutyrate
2-methyl propanoic acid 3-methyl-2-butenyl ester
3-methyl-2-butenyl isobutyrate
3-methylbut-2-enyl 2-methylpropanoate
3-methylbut-2-enyl isobutyrate
 propanoic acid, 2-methyl-, 3-methyl-2-butenyl ester
 vertenol isobutyrate (Grau)
 vertenol-iso-butyrate (Grau)
 
 
Notes:
Used as a food additive [EAFUS]
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