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hexyl butyrate
General Material Information
| Preferred name | hexyl butyrate |
| Trivial Name | Hexyl butyrate |
| Short Description | butyric acid, hexyl ester |
| Formula | C10 H20 O2 |
| CAS Number | 2639-63-6 |
| FEMA Number | 2568 |
| Flavis Number | 9.045 |
| ECHA Number | 220-136-6 |
| FDA UNII | 74HY6P24G7 |
| Nikkaji Number | J77.594K |
| Beilstein Number | 1754469 |
| MDL | MFCD00048884 |
| COE Number | 271 |
| NMR Predictor | External link |
| JECFA Food Flavoring | 153 hexyl butyrate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 2639-63-6 ; HEXYL BUTYRATE |
| 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
| hexyl butanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 2639-63-6 |
| Pubchem (cid): | 17525 |
| Pubchem (sid): | 134982424 |
| Flavornet: | 2639-63-6 |
| 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 |
| CHEBI: | View |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | HMDB33620 |
| FooDB: | FDB011708 |
| Export Tariff Code: | 2915.90.5050 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 172.26780700684 |
| Boiling Point | 204 to 206°C @ 760 mm Hg |
| Vapor Pressure | 0.233 mmHg @ 25 °C |
| Vapor Density | 5.9 |
| Flash Point TCC Value | 81.11 °C TCC |
| logP (o/w) | 3.842 est |
| Solubility | |
| alcohol | Yes |
| water, 33.39 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Green | |
| green, sweet, fruity, apple, waxy, soapy, estery, vegetable | |
| Odor strength | medium , recommend smelling in a 10.00 % solution or less |
| Substantivity | 4 hour(s) at 100.00 % |
| Luebke, William tgsc, (1992) | At 10.00 % in dipropylene glycol. green sweet fruity apple waxy soapy |
| Mosciano, Gerard P&F 22, No. 6, 41, (1997) | At 2.00 %. Green, fruity, estry and vegetative with a waxy nuance |
| Flavor Type: Green | |
| green, waxy, soapy, fruity | |
| Mosciano, Gerard P&F 22, No. 6, 41, (1997) | At 5.00 ppm. Green, waxy, soapy and fruity |
| General comment | Green, fruity, waxy, soapy |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Apple , Apricot , Banana , Blackberry , Citrus , Cranberry , Currant , Date , Ginger , Grape , Green grass , Guava , Hop , Huckleberry , Kiwi , Lavandin , Lavender , Mango , Melon , Orange , Passion fruit , Peach , Pear , Pineapple , Plum , Quince , Strawberry |
| Flavoring purposes | Chocolate cocoa |
| 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: | |
| 12 % solution: no irritation or sensitization. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 > 5000 mg/kg (Moreno, 1977b) oral-rat LD50 > 5000 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 815, 1979. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 5000 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 815, 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 hexyl butyrate usage levels up to: | |||
| 8.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 110.00 (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 ppm | average maximum ppm | ||
| baked goods: | - | 8.60000 | |
| beverages(nonalcoholic): | - | 2.60000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 2.10000 | |
| fruit ices: | - | 2.10000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 7.80000 | |
| 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 |
| Scientific Opinion on the safety and efficacy of straight-chain primary aliphatic alcohols/aldehydes/acids, acetals and esters with esters containing saturated alcohols and acetals containing saturated aldehydes (chemical group 1) when used as flavourings for all animal species View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):2639-63-6 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :17525 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:2 |
| hexyl butanoate |
| Chemidplus:0002639636 |
| RTECS:ET4203000 for cas# 2639-63-6 |