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3-isopropenyl-6-oxoheptanoic acid
6-oxo-3-prop-1-en-2-ylheptanoic acid

Supplier Sponsors

Name:6-oxo-3-prop-1-en-2-ylheptanoic acid
CAS Number: 4436-82-2Picture of molecule3D/inchi
FDA UNII:1NC781145Q
Nikkaji Web:J1.014.517A
XlogP3-AA:1.90 (est)
Molecular Weight:184.23512000
Formula:C10 H16 O3
NMR Predictor:Predict (works with chrome or firefox)
Category:flavoring 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
JECFA Food Flavoring:1954 3-isopropenyl-6-oxoheptanoic acid
FEMA Number:4461 3-isopropenyl-6-oxoheptanoic acid
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):4436-82-2 ; 3-ISOPROPENYL-6-OXOHEPTANOIC ACID
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 98.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:1.00900 to 1.03900 @ 20.00 °C.
Pounds per Gallon - (est).: 8.406 to 8.656
Refractive Index:1.44000 to 1.48000 @ 20.00 °C.
Boiling Point: 328.00 to 330.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.000027 mmHg @ 25.00 °C. (est)
Flash Point: 336.00 °F. TCC ( 168.89 °C. )
logP (o/w): 1.270 (est)
Soluble in:
 alcohol
 water, 3694 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Description:fatty floral
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Parchem
3-isopropenyl-6-oxoheptanoic 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 3-isopropenyl-6-oxoheptanoic acid usage levels up to:
 not for fragrance use.
 
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
 average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: 0.100000.50000
condiments / relishes: --
confectionery froastings: 0.050000.25000
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: 0.050000.25000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: 0.100000.50000
soups: --
sugar substitutes: --
sweet sauces: --
 
Safety References:
EPI System: View
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :4488713
National Institute of Allergy and Infectious Diseases:Data
6-oxo-3-prop-1-en-2-ylheptanoic acid
Chemidplus:0004436822
 
References:
 6-oxo-3-prop-1-en-2-ylheptanoic acid
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):4488713
Pubchem (sid):79461212
 
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 Substances Added to Food (formerly EAFUS):View
CHEBI:View
UM BBD:Search
HMDB (The Human Metabolome Database):Search
ChemSpider:View
FAO:3-Isopropenyl-6-oxoheptanoic acid
 
Potential Blenders and core components note
None Found
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
3-(1-methyl ethenyl)-6-oxo-heptanoic acid
3-(1-methylethenyl)-6-oxo-heptanoic acid
6-oxo-3-(prop-1-en-2-yl) heptanoic acid
6-oxo-3-(prop-1-en-2-yl)heptanoic acid
6-oxo-3-prop-1-en-2-ylheptanoic acid
 

Articles:

PubMed:Experimental and theoretical study of aqueous cis-pinonic acid photolysis.
PubMed:Use of denuder/filter apparatus to investigate terpene ozonolysis.
PubMed:4-[(tert-Butyl-dimethyl-sil-yl)-oxy]-6-meth-oxy-7-methyl-5-(oxiran-2-ylmeth-yl)-2-benzofuran-3(1H)-one.
PubMed:Design and synthesis of Cyclopenta[g]quinazoline-based antifolates as inhibitors of thymidylate synthase and potential antitumor agents(,).
PubMed:Design and synthesis of potent non-polyglutamatable quinazoline antifolate thymidylate synthase inhibitors.
PubMed:2-amino-4-oxo-5-substituted-pyrrolo[2,3-d]pyrimidines as nonclassical antifolate inhibitors of thymidylate synthase.
PubMed:Quinazoline antifolate thymidylate synthase inhibitors: replacement of glutamic acid in the C2-methyl series.
PubMed:Quinoline antifolate thymidylate synthase inhibitors: variation of the C2- and C4-substituents.
 
Notes:
None found
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