isoheptyl acetate
5-methylhexyl acetate
 
Notes:
Used as a food additive [EAFUS]
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CAS Number: 180348-60-1Picture of molecule3D/inchi
FDA UNII: OL55QJ40C8
XlogP3-AA: 3.10 (est)
Molecular Weight: 158.24086000
Formula: C9 H18 O2
NMR Predictor: Predict (works with chrome or firefox)
Category: flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
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FEMA Number: 4346 5-methylhexyl acetate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):72246-17-4 ; 5-METHYLHEXYL ACETATE
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Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 97.00 to 100.00 % 
Food Chemicals Codex Listed: No
Boiling Point: 175.00 to  176.00 °C. @ 760.00 mm Hg (est)
Vapor Pressure: 1.090000 mmHg @ 25.00 °C. (est)
Flash Point: 139.00 °F. TCC ( 59.40 °C. ) (est)
logP (o/w): 3.181 (est)
Soluble in:
 alcohol
 water, 117.8 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
Odor Description:
at 100.00 %. 
sweet minty
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
Parchem
isoheptyl acetate
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the CSA
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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
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Safety in Use Information:
Category: flavoring agents
Recommendation for isoheptyl acetate 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: 23
Click here to view publication 23
 average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): 10.00000100.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: 5.0000010.00000
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: --
soups: --
sugar substitutes: --
sweet sauces: --
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Safety References:
EPI System: View
AIDS Citations: Search
Cancer Citations: Search
Toxicology Citations: Search
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 22182954
National Institute of Allergy and Infectious Diseases: Data
 5-methylhexyl acetate
Chemidplus: 0180348601
EPA/NOAA CAMEO: hazardous materials
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References:
 5-methylhexyl acetate
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 22182954
Pubchem (sid): 135334366
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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): HMDB32406
FooDB: FDB009841
ChemSpider: View
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Potential Blenders and core components note
 
None Found
 
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Potential Uses:
None Found
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Occurrence (nature, food, other): note
 not found in nature
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Synonyms:
 acetic acid, C6-8-branched alkyl esters
1-hexanol, 5-methyl-, acetate
5-methyl hexyl acetate
5-methylhexyl acetate
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