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allyl hexanoate
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 |
|
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 |
Literature & References
| prop-2-enyl hexanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 123-68-2 |
| Pubchem (cid): | 31266 |
| Pubchem (sid): | 134974574 |
| Pherobase: | View |
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
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
| (data available) |
Potential Uses
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 | |
| Pictogram |   |
| 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 ppm | average 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 |