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hexyl octanoate

Chemical Structure

General Material Information

Preferred name hexyl octanoate
Trivial Name Hexyl octanoate
Short Description hexyl caprylate
Formula C14 H28 O2
CAS Number 1117-55-1
FEMA Number 2575
Flavis Number 9.113
ECHA Number 214-247-9
FDA UNII GU3S7YK802
Nikkaji Number J65.649F
Beilstein Number 1769635
MDL MFCD00048920
COE Number 394
NMR Predictor External link
JECFA Food Flavoring 175 hexyl octanoate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 1117-55-1 ; HEXYL OCTANOATE
Synonyms
  • hexyl caprylate
  • N- hexyl caprylate
  • hexyl caprylate natural
  • hexyl octylate
  • octanoic acid hexyl ester
  • octanoic acid, hexyl ester
  • n-Hexyl caprylate

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

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Literature & References

hexyl octanoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:1117-55-1
Pubchem (cid):14228
Pubchem (sid):134979614
Flavornet:1117-55-1
Pherobase:View
Publications by PubMed
Characterization of aroma compounds of Chinese famous liquors by gas chromatography-mass spectrometry and flash GC electronic-nose.
Impact of the Mediterranean fruit fly (medfly) Ceratitis capitata on different peach cultivars: the possible role of peach volatile compounds.
Dehalococcoides mccartyi gen. nov., sp. nov., obligately organohalide-respiring anaerobic bacteria relevant to halogen cycling and bioremediation, belong to a novel bacterial class, Dehalococcoidia classis nov., order Dehalococcoidales ord. nov. and family Dehalococcoidaceae fam. nov., within the phylum Chloroflexi.
Comparative metabolic profiling to investigate the contribution of O. oeni MLF starter cultures to red wine composition.
Miniemulsion as efficient system for enzymatic synthesis of acid alkyl esters.
The molecular pharmacology and in vivo activity of 2-(4-chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)octanoic acid (YS121), a dual inhibitor of microsomal prostaglandin E2 synthase-1 and 5-lipoxygenase.
[Analysis on changes of chemical compounds in different samples of fried Foeniculum vulgare].
Nonionic surfactants: a key to enhance the enzyme activity at cationic reverse micellar interface.
The effect of increased yeast alcohol acetyltransferase and esterase activity on the flavour profiles of wine and distillates.
New products of defense secretion in south east Asian whip scorpions (Arachnida: Uropygi: Thelyphonida).
Synthesis of novel tri- and tetrasubstituted C18 furan fatty esters.
2,5-dialkylresorcinol biosynthesis in Pseudomonas aurantiaca: novel head-to-head condensation of two fatty acid-derived precursors.
Effect of increased yeast alcohol acetyltransferase activity on flavor profiles of wine and distillates.
Biosynthesis of straight-chain ester volatiles in red delicious and granny smith apples using deuterium-labeled precursors.
Enzymatic hydrolysis of long-chain N-heterocyclic fatty esters.
Ultrasound in fatty acid chemistry: synthesis of a 1-pyrroline fatty acid ester isomer from methyl ricinoleate.
Heating unsaturated fatty acids in air produces hemagglutinins.
Chemistry of mandibular and Dufour's gland secretions of ants in genusMyrmecocystus.
Vasoactive intestinal peptide stimulates long-chain fatty acid oxidation and inhibits acetyl-coenzyme A carboxylase activity in isolated rat enterocytes.
Hagen's gland morphology and chemical content analysis for three species of parasitic wasps (Hymenoptera: Braconidae).
Inhibition of glucose oxidation by vasoactive intestinal peptide in isolated rat enterocytes.
Fluorescent pigments by covalent binding of lipid peroxidation by-products to protein and amino acids.

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
CHEMBL:View
KEGG (GenomeNet):C13798
HMDB (The Human Metabolome Database):HMDB36216
FooDB:FDB015074
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 228.3755645752
Specific gravity @ 25 °C
Pounds per Gallon 7.131 to 7.156
Refractive Index 1.427 to 1.431 @ 20 °C
Acid Value 2 max KOH/g
Vapor Pressure 0.005 mmHg @ 25 °C
Flash Point TCC Value 110 °C TCC
logP (o/w) 5.88 est
Solubility
alcohol Yes
water, 0.3631 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Green
fruity, green, waxy, berry, apple, estery
General comment At 100.00 %. fruity green waxy berry apple ester
Mosciano, Gerard P&F 15, No. 2, 69, (1990) Fruity, green, waxy, berry, apple and estery
Flavor Type: Green
green, apple, fruity, berry, fresh, waxy
Mosciano, Gerard P&F 15, No. 2, 69, (1990) At 30.00 ppm. Green, apple, fruity, berry with fresh waxy nuances
General comment SWEET, GREEN, FRUITY

Occurrences

Potential Uses

Applications
Odor purposes Apple, Banana, Grape, Melon, Pear, Strawberry
Flavoring purposes Brandy apple brandy, Beer, Fruit tropical fruit
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:
4 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
oral-rat LD50 > 5000 mg/kg
Food and Chemical Toxicology. Vol. 20, Pg. 713, 1982.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Chemical Toxicology. Vol. 20, Pg. 713, 1982.

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 hexyl octanoate usage levels up to:
8.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 1.30 (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: --
beverages(nonalcoholic): -1.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: -0.70000
granulated sugar: --
gravies: --
hard candy: --
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):1117-55-1
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :14228
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
hexyl octanoate
Chemidplus:0001117551
RTECS:RH0763500 for cas# 1117-55-1