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heptyl isobutyrate

Chemical Structure

General Material Information

Preferred name heptyl isobutyrate
Trivial Name Heptyl isobutyrate
Short Description isobutyric acid, heptyl ester
Formula C11 H22 O2
CAS Number 2349-13-5
FEMA Number 2550
Flavis Number 9.42
ECHA Number 219-076-3
FDA UNII FE997Z53QF
Nikkaji Number J99.513D
MDL MFCD00129704
COE Number 295
NMR Predictor External link
JECFA Food Flavoring 190 heptyl isobutyrate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 2349-13-5 ; HEPTYL ISOBUTYRATE
Synonyms
  • iso butyric acid heptyl ester
  • iso butyric acid, heptyl ester
  • heptyl 2-methyl propanoate
  • heptyl 2-methylpropanoate
  • heptyl iso butyrate
  • heptyl isobutanoate
  • heptyl-iso-butyrate
  • 2-methyl propanoic acid heptyl ester
  • propanoic acid, 2-methyl-, heptyl ester
  • Isobutyric acid, heptyl ester
  • ENT 21506

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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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):HMDB40171
FooDB:FDB019882
Export Tariff Code:2915.6019
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 186.29473876953
Specific gravity @ 25 °C
Pounds per Gallon
Acid Value 1 max KOH/g
Vapor Pressure 0.158 mmHg @ 25 °C
Flash Point TCC Value 83.89 °C TCC
logP (o/w) 4.196 est
Solubility
alcohol Yes
water, 12.56 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
sweet, green, fruity, warm, floral, apple, cherry, apricot, estery, pineapple, peach
General comment At 100.00 %. sweet green fruity warm floral apple cherry apricot
Mosciano, Gerard P&F 26, No. 3, 80, (2001) At 1.00 %. Sweet, slightly green, fruity estery with pineapple, apple, cherry, apricot, and peach nuances
Flavor Type: Berry
raspberry, pineapple, fruity, citrus, orange, green, winey
Mosciano, Gerard P&F 26, No. 3, 80, (2001) At 5.00 - 20.00 ppm. Raspberry, pineapple fruity with citrus orange and green winey nuances

Occurrences

Safety Information

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
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for heptyl isobutyrate usage levels up to:
5.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.0012 (μg/capita/day)
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: 3
Click here to view publication 3
average usual ppmaverage maximum ppm
baked goods: -3.00000
beverages(nonalcoholic): -1.20000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -0.82000
fruit ices: -0.82000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -2.60000
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: --

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 1, Revision 1 (FGE.01Rev 1): Branched-chain aliphatic saturated aldehydes, carboxylic acids and related esters of primary alcohols and branched-chain carboxylic acids from chemical groups 1 and 2 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) on a request from the Commission
View page or View pdf

Flavouring Group Evaluation 01 Rev2 (FGE.01 Rev2): Branched-chain aliphatic saturated aldehydes, carboxylic acids and related esters of primary alcohols and branched-chain carboxylic acids from chemical groups 1 and 2
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):2349-13-5
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :61304
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
heptyl 2-methylpropanoate
Chemidplus:0002349135