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    General Material Information
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allyl hexanoate

Chemical Structure

General Material Information

Preferred name allyl hexanoate
Trivial Name allyl caproate
Short Description prop-2-enyl hexanoate
Formula C9 H16 O2
CAS Number 123-68-2
FEMA Number 2032
Flavis Number 9.244
ECHA Number 204-642-4
FDA UNII 3VH84A363D
Nikkaji Number J36.964K
Beilstein Number 1761920
MDL MFCD00038339
COE Number 2181
xLogP3-AA 2.70 (est)
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 3 allyl hexanoate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 123-68-2 ; ALLYL HEXANOATE
Synonyms
  • 2-propenyl hexanoate
  • 2-propenyl n-hexanoate
  • allyl caproate
  • allyl caproate (allyl hexanoate)
  • allyl caproate (hexanoate)
  • allyl caproate FCC
  • allyl caproate natural
  • allyl caproate, natural
  • allyl capronate
  • allyl hexanoate (allyl caproate)
  • allyl hexanoate (caproate) natural
  • allyl hexanoate (caproate), 25%, natural
  • allyl hexanoate (natural)
  • allyl hexanoate natural
  • allyl N-caproate
  • allyl n-caproate
  • allyl-caproate (allyl-hexanoate)
  • hexanoic acid 2-propenyl ester
  • hexanoic acid allyl ester
  • hexanoic acid prop-2-enyl ester
  • hexanoic acid, 2-propen-1-yl ester
  • hexanoic acid, 2-propenyl ester
  • nat. allyl caproate
  • prop-2-en-1-yl hexanoate
  • prop-2-enyl hexanoate
  • Hexanoic acid, allyl ester
  • Allyl alcohol, hexanoate
  • NSC 20962
  • Caproic acid allyl ester

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

Google Scholar Start search
Google Books Start search
Google Patents Start search
Perfumer & Flavorists Start search
EU Patents Start search
PubMeb Start search
NCBI Start search

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
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB40210
FooDB:FDB019922
Export Tariff Code:2915.90.5050
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View

Suppliers

ACS International Advanced Biotech
Alfrebro Ambles Nature et Chimie
Augustus Oils Aurochemicals
Axxence Aromatic Berjé
BOC Sciences Charkit Chemical
Diffusions Aromatiques ECSA Chemicals
Elan Inc. EMD Millipore
Ernesto Ventós Excellentia International
Fleurchem Frutarom
Fuzhou Farwell Global Essence
Grau Aromatics H. Interdonati, Inc.
IFF Indenta Group
Indukern F&F Inoue Perfumery
Jiangyin Healthway Lluch Essence
M&U International Moellhausen
Nagar Haveli Perfumes & Aromatics Odowell Co.,ltd
OQEMA Organica Aromatics
Pearlchem Corporation Pell Wall Perfumes
Penta International PerfumersWorld
Pfaltz & Bauer Phoenix Aromas & Essential Oils
Prodasynth R C Treatt & Co Ltd
Reincke & Fichtner Robertet
Santa Cruz Biotechnology Seqens
Sigma-Aldrich Silverline Chemicals
SRS Aromatics Sunaux International
Symrise Synerzine
Taytonn ASCC TCI AMERICA
The Good Scents Company The John D. Walsh Company
The Lermond Company Tianjin Danjun International
U. K. Aromatics and Chemicals Ungerer & Company
United International Vigon International
Vistachem WEN International
ACS International GmbH Advanced Biotech. Inc.
Alfrebro LLC/ Archer Daniels Midland Company Augustus Oils Ltd
Axxence Aromatic GmbH Berje Inc.
Charkit Chemical Corporation Fleurchem, Inc.
Global Essence Inc. FRUTAROM USA INC,
Indukern, S.A. F&F Ingredients Division Jiangyin Healthway International Trade Co., Ltd
Lluch Essence S.L. M&U International LLC
Moellhausen S.P.A. Penta International Corporation
PerfumersWorld Ltd. Robertet, Inc.
SRS Aromatics Ltd Symrise AG
Synerzine, Inc. Taytonn ASCC Pte Ltd
The John D. Walsh Company, Inc Tianjin Danjun International Trade Co., LTD.
R C Treatt and Co Ltd Qingdao Free Trade Zone United International Co Ltd
Ernesto Ventós S.A.

PhysChem Properties

Material listed in food chemical codex Yes
Molecular weight 156.22491455078
Specific gravity @ 25 °C
Pounds per Gallon 7.356 to 7.406
Specific gravity @ 20 °C
Pounds per Gallon 7.364 to 7.431
Refractive Index 1.422 to 1.426 @ 20 °C
Boiling Point 75 to 76°C @ 15 mm Hg
Acid Value 1 max KOH/g
Vapor Pressure 0.678 mmHg @ 25 °C
Flash Point TCC Value 66 °C TCC
logP (o/w) 3.128 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
benzyl alcohol Yes
ethyl alcohol, 1:2 in 80% alcohol Yes
fixed oils Yes
paraffin oil Yes
water, 136.1 mg/L @ 25 °C (est) Yes
propylene glycol No
Stability
stable in most media Unspecified

Organoleptic Properties

Odor Type: Fruity
sweet, fruity, pineapple, tropical, ethereal, rummy, arrack, fatty, cognac, estery, juicy
Odor strength high , recommend smelling in a 10.00 % solution or less
Substantivity < 1 hour(s) at 100.00 %
Luebke, William tgsc, (1986) At 10.00 % in dipropylene glycol. sweet fruity pineapple tropical ethereal rum arrack fatty cognac
Mosciano, Gerard P&F 18, No. 2, 38, (1993) Sweet, fruity, estry, juicy, caproate-like, pineapple
Flavor Type: Fruity
sweet, fresh, juicy, pineapple, fruity
Mosciano, Gerard P&F 18, No. 2, 38, (1993) At 10.00 ppm. Sweet, fresh, juicy pineapple and fruity
Characteristically used in pineapple flavor, but also can be seen in fruit punch, tropical, apple, orange juice, peach and rum flavors. Fruity
Useful in: fruity citrus, fruity red, fruity yellow, fruity tropical, fruity others. Pineapple-like, fruity, juicy, sweet, slightly peely

Occurrences

Potential Uses

Applications
Odor purposes Apple, Apple, Apple delicious apple, Apple green apple, Apple green apple, Apple red apple, Apple red apple, Apple sour apple, Apricot, Apricot, Banana, Banana, Berry, Berry jam, Blackberry, Blackberry, Boronia, Boysenberry, Boysenberry, Brandy peach brandy, Bubble gum, Bubble gum, Cherry black cherry, Cherry black cherry, Cherry sour cherry, Cherry sour cherry, Coconut tropical coconut, Currant, Currant black currant, Currant black currant, Currant red currant, Davana oil replacer, Eglantine, Fruit, Fruit juicy fruit, Fruit juicy fruit, Genet, Grape concord grape, Guava, Guava, Hibiscus, Honeydew, Honeydew, Huckleberry, Huckleberry, Immortelle, Kiwi, Kiwi, Loganberry, Loganberry, Marigold, Marjoram, Melon, Melon, Mulberry, Mulberry, Myrtle oil replacer, Orange bitter orange peel, Osmanthus, Passion fruit, Peach, Peach, Plum mirabelle plum, Quince, Quince, Rhubarb, Rue, Strawberry, Strawberry, Tagete oil replacer, Tropical, Tropical, Tutti frutti, Tutti frutti, Watermelon, Watermelon, Almond
Flavoring purposes Apple, Apple, Apple delicious apple, Apple green apple, Apple green apple, Apple red apple, Apple red apple, Apple sour apple, Apricot, Apricot, Banana, Banana, Bananas foster, Berry mixed berry, Berry red berry, Berry wild berry, Blueberry, Blueberry, Brandy apricot brandy, Bubble gum, Bubble gum, Cantaloupe, Cherry, Cherry, Cherry red cherry, Cherry sour cherry, Cherry sour cherry, Coconut tropical coconut, Currant, Currant black currant, Currant black currant, Date, Date, Durian, Elder berry, Elder berry, Gooseberry, Gooseberry, Grape, Grape, Grenadine, Soursop, Immortelle, Jackfruit, Kiwi, Kiwi, Loganberry, Loganberry, Lychee, Lychee, Mango, Mango, Marigold, Marjoram, Orange bitter orange peel, Papaya, Papaya, Peaches and cream, Pear, Pear, Pina colada, Pina colada, Pineapple, Pineapple, Plum, Plum, Pomegranate, Pomegranate, Prune, Prune, Raisin, Raisin, Raspberry, Raspberry, Raspberry black raspberry, Raspberry black raspberry, Raspberry blue raspberry, Raspberry red raspberry, Rue, Starfruit, Strawberry, Strawberry, Strawberry wild strawberry, Tamarind, Tropical, Tropical, Tutti frutti, Tutti frutti, Watermelon, Watermelon, White chocolate raspberry truffle, Almond
Other purposes Fig, Fig, Strawberry jam
Cosmetic purposes Astringents, Fragrance, Perfuming agents, Skin conditioning - emollient

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
T N - Toxic, Dangerous for the environment.
R 22 - Harmful if swallowed.
R 24 - Toxic in contact with skin.
R 51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
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.
S 45 - In case of accident or if you feel unwell seek medical advice immediately.
S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
Flammable liquids (Category 4), H227
Acute toxicity, Oral (Category 3), H301
Acute aquatic toxicity (Category 2), H401
Chronic aquatic toxicity (Category 2), H411
GHS Label elements, including precautionary statements
Pictogramskull.jpgenvironment.jpg
Signal word Danger
Hazard statement(s)
H227 - Combustible liquid
H301 - Toxic if swallowed
H311 - Toxic in contact with skin
H401 - Toxic to aquatic life
H411 - Toxic to aquatic life with long lasting effects
Precautionary statement(s)
P210 - Keep away from heat/sparks/open flames/hot surfaces. — No smoking.
P264 - Wash skin thouroughly after handling.
P270 - Do not eat, drink or smoke when using this product.
P273 - Avoid release to the environment.
P280 - Wear protective gloves/protective clothing/eye protection/face protection.
P301 + P310 - IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P302 + P352 - IF ON SKIN: wash with plenty of soap and water.
P313 - Get medical advice/attention.
P322 - Specific measures (see supplemental first aid instructions on this label).
P330 - Rinse mouth.
P361 - Remove/Take off immediately all contaminated clothing.
P363 - Wash contaminated clothing before reuse.
P370 + P378 - In case of fire: Use dry sand, dry chemical or alcohol-resistant foam for extinction.
P391 - Collect spillage. Hazardous to the aquatic environment
P403 + P235 - Store in a well-ventilated place. Keep cool.
P405 - Store locked up.
P501 - Dispose of contents/ container to an approved waste disposal plant.
Oral/Parenteral Toxicity:
oral-rat LD50 218 mg/kg
BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.

oral-guinea pig LD50 280 mg/kg
BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.

Dermal Toxicity:
skin-rabbit LD50 300 mg/kg
Food and Cosmetics Toxicology. Vol. 11, Pg. 489, 1973.

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
IFRA Purity Specification:
Recommendation for allyl hexanoate usage levels up to:
6.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 3583.80 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 820.00 (μg/capita/day)
Structure Class: II
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: -25.00000
beverages(nonalcoholic): -7.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: -210.00000
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -11.00000
fruit ices: -11.00000
gelatins / puddings: -22.00000
granulated sugar: --
gravies: --
hard candy: -32.00000
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 Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

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

EFSA Panel on Food Contact Materials, Enzymes, Flavourings and Processing Aids (CEF)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 200, Revision 1 (FGE.200 Rev.1): 74 a,ß-unsaturated aliphatic aldehydes and precursors from chemical subgroup 1.1.1 of FGE.19
View page or View pdf

Safety and efficacy of 26 compounds belonging to chemical group 3 (a,ß-unsaturated straight-chain and branched-chain aliphatic primary alcohols, aldehydes, acids and esters) when used as flavourings for all animal species and categories
View page or View pdf

Safety of 31 flavouring compounds belonging to different chemical groups when used as feed additives for all animal species
View page or View pdf

EPI System: View
Chemical Carcinogenesis Research Information System:Search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):123-68-2
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :31266
National Institute of Allergy and Infectious Diseases:Data
SCCNFP:opinion
WISER:UN 2810
WGK Germany:2
prop-2-enyl hexanoate
Chemidplus:0000123682
RTECS:MO6125000 for cas# 123-68-2