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isobutyl hexanoate

Chemical Structure

General Material Information

Preferred name isobutyl hexanoate
Trivial Name Isobutyl hexanoate
Short Description isobutyl caproate
Formula C10 H20 O2
CAS Number 105-79-3
FEMA Number 2202
Flavis Number 9.064
ECHA Number 203-332-6
FDA UNII 2A3X4W9GZ0
Nikkaji Number J3.237I
MDL MFCD00048870
COE Number 314
xLogP3-AA 3.40 (est)
NMR Predictor External link
JECFA Food Flavoring 166 isobutyl hexanoate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 105-79-3 ; ISOBUTYL HEXANOATE
Synonyms
  • iso butyl caproate
  • iso butyl caproate (hexanoate)
  • iso butyl caproate natural
  • nat.iso butyl hexanoate
  • iso butyl hexanoate (natural)
  • iso butyl hexanoate natural
  • Iso butyl hexanoate naturel
  • iso butyl hexylate
  • iso- butyl-caproate (iso-butyl-hexanoate)
  • hexanoic acid 2-methyl propyl ester
  • hexanoic acid isobutyl ester
  • hexanoic acid, 2-methylpropyl ester
  • hexanoic acid, isobutyl ester
  • 2-methyl propyl hexanoate
  • 2-methyl-1-propyl caproate
  • 2-methylpropyl hexanoate
  • 2-methylpropyl hexanoate
  • Isobutyl caproate

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
CHEBI:View
HMDB (The Human Metabolome Database):HMDB36228
FooDB:FDB015086
Export Tariff Code:2915.90.5050
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 172.26780700684
Specific gravity @ 25 °C
Pounds per Gallon 7.098 to 7.131
Refractive Index 1.412 to 1.416 @ 20 °C
Boiling Point 176 to 177°C @ 760 mm Hg
Acid Value 1 max KOH/g
Vapor Pressure 0.413 mmHg @ 25 °C
Vapor Density 5.9
Flash Point TCC Value 76.11 °C TCC
logP (o/w) 3.686 est
Shelf life 12 months (or longer if stored properly.)
Storage notes Store in cool, dry place in tightly sealed containers, protected from heat and light.
Solubility
alcohol Yes
water, 38.59 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
fruity, pineapple, green, apple skin, apple green apple, sour, tropical, peach, earthy, sweet, estery
Odor strength medium
Substantivity 6 hour(s) at 100.00 %
Luebke, William tgsc, (2021) At 100.00 %. fruity pineapple green apple skin green apple sour tropical peach earthy
Mosciano, Gerard P&F 24, No. 2, 49, (1999) At 2.00 %. Sweet, estry, fruity pineapple, green apple, peach and tropical
Flavor Type: Fruity
fruity, pineapple, green, apple skin, tropical, fruit ripe fruit, foliage, estery, sweet
Luebke, William tgsc, (2021) Fruity pineapple green apple skin tropical ripe fruit foliage estery
Mosciano, Gerard P&F 24, No. 2, 49, (1999) At 10.00 ppm. Sweet, fruity, pineapple, green, tropical, estry

Occurrences

Potential Uses

Applications
Odor purposes Apple, Banana, Cognac, Grape, Oriental, Pear, Pineapple, Quince, Raisin, Valerian
Flavoring purposes Brandy, Chocolate cocoa, Fruit tropical fruit, Valerian
Cosmetic purposes Perfuming agents

Safety Information

Safety information

Preferred SDS: View
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 36 - Wear suitable protective clothing.
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.
Human Experience:
20 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
oral-rat LD50 > 5000 mg/kg
(Moreno, 1975b)

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 isobutyl hexanoate usage levels up to:
5.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 6.10 (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: -8.30000
beverages(nonalcoholic): -5.40000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: -2.00000
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -3.90000
fruit ices: -3.90000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -8.10000
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 2, Revision 1 (FGE.02) : Branched- and straight-chain aliphatic saturated primary alcohols and related esters of primary alcohols and straight-chain carboxylic acids and one straight-chain aldehyde from chemical groups 1 and 2 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC)
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):105-79-3
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :7775
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
2-methylpropyl hexanoate
Chemidplus:0000105793
EPA/NOAA CAMEO:hazardous materials
RTECS:MO8389000 for cas# 105-79-3