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4-(2,2,3-trimethyl cyclopentyl) butanoic acid
4-(2,2,3-trimethylcyclopentyl)butanoic acid

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Name:4-(2,2,3-trimethylcyclopentyl)butanoic acid
CAS Number: 957136-80-0Picture of molecule3D/inchi
FDA UNII: Search
Nikkaji Web:J3.032.340H
XlogP3-AA:3.70 (est)
Molecular Weight:198.30574000
Formula:C12 H22 O2
NMR Predictor:Predict (works with chrome, Edge or firefox)
EFSA/JECFA Comments:
Composition of mixture: 50 - 60 % 4-((1S,3R)-2,2,3-trimethylcyclopentyl)butanoic acid; 32 - 40% 4-((1R,3S)- ; 0 - 6% 4-((1S,3S)- ; 0 - 4% 4-((1R,3R)-.
Category:flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
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Google Scholar: with word "volatile"Search
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Perfumer and Flavorist:Search
Google Patents:Search
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Pubchem Patents:Search
PubMed:Search
NCBI:Search
JECFA Food Flavoring:1899 cis-4-(2,2,3-trimethylcyclopentyl)butanoic acid
DG SANTE Food Flavourings:08.135 4-(2,2,3-trimethylcyclopentyl)butanoic acid
FEMA Number:4529 4-(2,2,3-trimethylcyclopentyl)butanoic acid
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):957136-80-0 ; 4-(2,2,3-TRIMETHYLCYCLOPENTYL)BUTANOIC ACID
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 99.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.95500 to 0.96100 @ 25.00 °C.
Pounds per Gallon - (est).: 7.947 to 7.996
Refractive Index:1.46100 to 1.46700 @ 20.00 °C.
Boiling Point: 140.00 to 143.00 °C. @ 760.00 mm Hg
Flash Point: 271.00 °F. TCC ( 132.60 °C. ) (est)
logP (o/w): 4.330 (est)
Soluble in:
 alcohol, very slightly
 water, 12.39 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Description:sweet
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
4-(2,2,3-Trimethylcyclopentyl)butanoic acid 95%
Parchem
4-(2,2,3-trimethyl cyclopentyl) butanoic acid
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the Chemical Sources Association
 
Safety Information:
 
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:
flavoring agents
Recommendation for 4-(2,2,3-trimethyl cyclopentyl) butanoic acid usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 43.00 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 5000 (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: 24
Click here to view publication 24
 average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): 10.0000030.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: 10.0000040.00000
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: --
imitation dairy: --
instant coffee / tea: 10.0000030.00000
jams / jellies: --
meat products: --
milk products: 10.0000030.00000
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
sugar substitutes: 10.0000040.00000
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): 10.0000030.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): --
Edible ices, including sherbet and sorbet (03.0): --
Processed fruit (04.1): --
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 10.0000040.00000
Chewing gum (05.3): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): --
Bakery wares (07.0): --
Meat and meat products, including poultry and game (08.0): --
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): --
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): 10.0000040.00000
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): --
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 10.0000030.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 10.0000040.00000
Ready-to-eat savouries (15.0): --
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 10.0000040.00000
 
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):

Scientific Opinion on Flavouring Group Evaluation 12, Revision 2 (FGE.12Rev2): Primary saturated or unsaturated alicyclic alcohol, aldehyde, acid, and esters from chemical group 7
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 12, Revision 3 (FGE.12Rev3): Primary saturated or unsaturated alicyclic alcohol, aldehyde, acid, and esters from chemical group 7
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 12, Revision 4 (FGE.12Rev4): primary saturated or unsaturated alicyclic alcohols, aldehydes, acids and esters from chemical groups 1 and 7
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 12, Revision 5 (FGE.12Rev5): Primary saturated or unsaturated alicyclic alcohol, aldehyde, acid, and esters from chemical groups 1, 7 and 8)
View page or View pdf

EPI System: View
AIDS Citations:Search
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EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :25099817
National Institute of Allergy and Infectious Diseases:Data
4-(2,2,3-trimethylcyclopentyl)butanoic acid
 
References:
 4-(2,2,3-trimethylcyclopentyl)butanoic acid
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):25099817
Pubchem (sid):225180369
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):View
HMDB (The Human Metabolome Database):Search
ChemSpider:View
FAO:cis-4-(2,2,3-Trimethylcyclopentyl)butanoic acid
 
Potential Blenders and core components note
None Found
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
 cyclopentanebutanoic acid, 2,2,3-trimethyl-
4-((1R,3S)-2,2,3-trimethylcyclopentyl)butanoic acid
4-(2,2,3-trimethylcyclopentyl)butanoic acid
cis-4-(2,2,3-trimethylcyclopentyl)butanoic acid
 
 
Notes:
None found
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