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butyl hexanoate

Chemical Structure

General Material Information

Preferred name butyl hexanoate
Trivial Name Butyl hexanoate
Short Description butyl caproate
Formula C10 H20 O2
CAS Number 626-82-4
FEMA Number 2201
Flavis Number 9.063
ECHA Number 210-964-6
FDA UNII EBK588Q27T
Nikkaji Number J510J
Beilstein Number 1754426
MDL MFCD00053804
COE Number 313
xLogP3-AA 3.30 (est)
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 162 butyl hexanoate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 626-82-4 ; BUTYL HEXANOATE
Synonyms
  • butyl caproate
  • butyl caproate natural
  • butyl caproate, natural
  • butyl capronate
  • N- butyl hexanoate
  • nat. butyl hexanoate
  • butyl hexanoate (butyl caproate)
  • butyl hexanoate (caproate)
  • butyl hexanoate 99%, (naturals)
  • butyl hexylate
  • butyl-caproate (butyl-hexanoate)
  • N- caproic acid N-butyl ester
  • hexanoate de butyle
  • hexanoic acid butyl ester
  • hexanoic acid, butyl ester
  • n-Butyl hexanoate
  • NSC 4022
  • WLF 123179Q

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

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Literature & References

butyl hexanoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:626-82-4
Pubchem (cid):12294
Pubchem (sid):134978499
Flavornet:626-82-4
Pherobase:View
Publications by Info
Volatile Flavor Components in Bogyojosaeng and Suhong Cultivars of Strawberry (Fragaria ananassa Duch.)
Publications by PubMed
Use of Glacial Acetic Acid to Enhance Bisexual Monitoring of Tortricid Pests With Kairomone Lures in Pome Fruits.
Identification of host fruit volatiles from three mayhaw species (Crataegus series Aestivales) attractive to mayhaw-origin Rhagoletis pomonella flies in the southern United States.
Identification of fruit volatiles from green hawthorn (Crataegus viridis) and blueberry hawthorn (Crataegus brachyacantha) host plants attractive to different phenotypes of Rhagoletis pomonella flies in the southern United States.
Enzymatic reactions and synthesis of n-butyl caproate: esterification, transesterification and aminolysis using a recombinant lipase from Geobacillus thermoleovorans CCR11.
Iridium-catalyzed alpha-alkylation of acetates with primary alcohols and diols.
Overlapping spectra resolution using non-negative matrix factorization.
Characterization of aroma compounds of chinese "Wuliangye" and "Jiannanchun" liquors by aroma extract dilution analysis.
Headspace solid phase microextraction and gas chromatography-olfactometry dilution analysis of young and aged Chinese "Yanghe Daqu" liquors.
A female-specific attractant for the codling moth, Cydia pomonella, from apple fruit volatiles.
Identification of host fruit volatiles from hawthorn (Crataegus spp.) attractive to hawthorn-origin Rhagoletis pomonella flies.
Attraction of apple maggot flies, Rhagoletis pomonella (Diptera: tephritidae) of different physiological states to odour-baited traps in the presence and absence of food.
Electroantennogram activity from antennae ofCeratitis capitata (Wied.) to fresh orange airborne volatiles.
Distance of response to host tree models by female apple maggot flies,Rhagoletis pomonella (Walsh) (Diptera: Tephritidae): Interaction of visual and olfactory stimuli.
Identification of apple volatiles attractive to the apple maggot,Rhagoletis pomonella.

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):HMDB40211
FooDB:FDB019923
Export Tariff Code:2915.90.1800
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 7.131 to 7.214
Refractive Index 1.413 to 1.421 @ 20 °C
Melting Point -64 to -63°C @ 760 mm Hg
Boiling Point 61 to 62°C @ 3 mm Hg
Vapor Pressure 0.233 mmHg @ 25 °C
Vapor Density 5.9
Flash Point TCC Value 79.44 °C TCC
logP (o/w) 3.842 est
Shelf life 48 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, 33.39 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
fruity, pineapple, berry, apple, juicy, green, winey, waxy, cognac, soapy
Odor strength medium
Substantivity > 5 hour(s) at 100.00 %
Luebke, William tgsc, (2021) At 100.00 %. fruity pineapple berry apple juicy green winey waxy cognac soapy
Mosciano, Gerard P&F 17, No. 6, 41, (1992) Fruity, pineapple, waxy, green, juicy, apple
Flavor Type: Fruity
fruity, pineapple, green, tutti frutti, juicy, tropical, berry, bubble gum, waxy, fermented
Luebke, William tgsc, (2021) Fruity pineapple green tutti frutti juicy tropical berry bubble gum waxy fermented
Mosciano, Gerard P&F 17, No. 6, 41, (1992) At 10.00 ppm. Fruity, pineapple, green, waxy, tutti-frutti, juicy with a slight fermented fruit note
Used in berry, tutti-frutti, apple, mango and banana flavors. Fruity

Occurrences

Potential Uses

Applications
Odor purposes Apple, Banana, Berry, Fruit, Mango, Passion fruit, Pear, Pineapple, Plum, Strawberry, Valerian, Wine
Flavoring purposes Cheese, Tomato, 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:
1 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
oral-rat LD50 > 5000 mg/kg
Food and Chemical Toxicology. Vol. 21, Pg. 653, 1983.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Chemical Toxicology. Vol. 21, Pg. 653, 1983.

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 butyl hexanoate usage levels up to:
5.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 15.00 (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: -10.00000
beverages(nonalcoholic): -1.70000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
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: -7.60000
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 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):626-82-4
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :12294
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
butyl hexanoate
Chemidplus:0000626824
RTECS:MO6950000 for cas# 626-82-4