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isoamyl hexanoate

Chemical Structure

General Material Information

Preferred name isoamyl hexanoate
Trivial Name Isoamyl hexanoate
Short Description isoamyl caproate
Formula C11 H22 O2
CAS Number 2198-61-0
FEMA Number 2075
Flavis Number 9.07
ECHA Number 218-600-8
FDA UNII 694171CHWH
Nikkaji Number J59.812G
Beilstein Number 1760611
MDL MFCD00027280
COE Number 320
xLogP3-AA 3.70 (est)
NMR Predictor External link
JECFA Food Flavoring 46 isoamyl hexanoate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 2198-61-0 ; ISOAMYL HEXANOATE
Synonyms
  • iso amyl caproate
  • iso amyl caproate FCC
  • iso amyl caproate natural
  • nat.iso amyl hexanoate
  • iso amyl hexanoate (caproate), natural
  • iso amyl hexanoate (natural)
  • iso- amyl-caproate (iso-amyl-hexanoate) FCC
  • hexanoic acid 3-methyl butyl ester
  • hexanoic acid 3-methylbutyl ester
  • hexanoic acid isopentyl ester
  • hexanoic acid, 3-methylbutyl ester
  • hexanoic acid, isopentyl ester
  • 3-methyl butyl hexanoate
  • 3-methylbutyl hexanoate
  • iso pentyl alcohol hexanoate
  • iso pentyl alcohol, hexanoate
  • iso pentyl caproate
  • iso pentyl hexanoate
  • iso pentyl-N-hexanoate
  • 3-methylbutyl hexanoate
  • Isopentyl alcohol, hexanoate
  • Isoamyl caproate
  • Isopentyl hexanoate
  • Isopentyl 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):HMDB33618
FooDB:FDB011706
YMDB (Yeast Metabolome Database):YMDB01351
Export Tariff Code:2915.90.0000
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex Yes
Molecular weight 186.29473876953
Specific gravity @ 25 °C
Pounds per Gallon 7.139 to 7.181
Refractive Index 1.418 to 1.422 @ 20 °C
Boiling Point 225 to 226°C @ 760 mm Hg
Acid Value 1 max KOH/g
Vapor Pressure 0.086 mmHg @ 25 °C
Vapor Density 6.4
Flash Point TCC Value 85 °C TCC
logP (o/w) 4.196 est
Solubility
alcohol Yes
fixed oils Yes
water, 12.56 mg/L @ 25 °C (est) Yes
glycerin No
propylene glycol No
water No

Organoleptic Properties

Odor Type: Fruity
fruity, banana, apple, pineapple, green, sweet, pungent, sour, cheesy
Odor strength medium
Substantivity 64 hour(s) at 100.00 %
Luebke, William tgsc, (1987) At 100.00 %. fruity banana apple pineapple green
Mosciano, Gerard P&F 16, No. 2, 49, (1991) Fruity, sweet, pineapple with a slightly pungent sour cheesey note
Flavor Type: Fruity
rue, fruity, banana, green, waxy, pineapple
Luebke, William tgsc, (1989) Rue fruity banana green waxy pineapple
Mosciano, Gerard P&F 16, No. 2, 49, (1991) At 25.00 ppm. Fruity, green, pineapple with a waxy nuance

Occurrences

Potential Uses

Applications
Odor purposes Apple, Apricot, Banana, Gooseberry, Honey, Peach, Pineapple, Plum mirabelle plum, Quince, Saffron
Flavoring purposes Beer, Brandy, Plum greengage plum
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 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, 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:
oral-rat LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 17, Pg. 825, 1979.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 17, Pg. 825, 1979.

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 isoamyl hexanoate usage levels up to:
8.0000 % in the fragrance concentrate.
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: -15.00000
beverages(nonalcoholic): -7.80000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -14.00000
fruit ices: -14.00000
gelatins / puddings: -3.70000
granulated sugar: --
gravies: --
hard candy: -17.00000
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: --

Safety references

European Food Safety Authority (EFSA) reference(s):

Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) on a request from the Commission related to Flavouring Group Evaluation 5: Esters of 23 branched- and straight-chain aliphatic saturated primary alcohols and of one secondary alcohol, and 24 branched- and straight-chain unsaturated carboxylic acids from chemical groups 1, 2, and 5
View page or View pdf

Flavouring Group Evaluation 5, Revision 1 (FGE.05Rev1):Esters of branched- and straight-chain aliphatic saturated primary alcohols and of one secondary alcohol, and branched- and straight-chain unsaturated carboxylic acids from chemical groups 1, 2, and 5 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) [1] - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC)
View page or View pdf

Flavouring Group Evaluation 5, Revision 2 (FGE.05Rev2): Branched- and straight-chain unsaturated carboxylic acids and esters of these with aliphatic saturated alcohols from chemical groups 1, 2, 3 and 5
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):2198-61-0
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :16617
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
3-methylbutyl hexanoate
Chemidplus:0002198610
RTECS:MO8389300 for cas# 2198-61-0