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isobutyl hexanoate
General Material Information
| Preferred name | isobutyl hexanoate |
| Trivial Name | Isobutyl hexanoate |
| Short Description | isobutyl caproate |
| Formula | C10 H20 O2 |
| CAS Number | 105-79-3 |
| FEMA Number | 2202 |
| Flavis Number | 9.064 |
| ECHA Number | 203-332-6 |
| FDA UNII | 2A3X4W9GZ0 |
| Nikkaji Number | J3.237I |
| MDL | MFCD00048870 |
| COE Number | 314 |
| xLogP3-AA | 3.40 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 166 isobutyl hexanoate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 105-79-3 ; ISOBUTYL 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 |
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): | HMDB36228 |
| FooDB: | FDB015086 |
| 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 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.098 to 7.131 |
| Refractive Index | 1.412 to 1.416 @ 20 °C |
| Boiling Point | 176 to 177°C @ 760 mm Hg |
| Acid Value | 1 max KOH/g |
| Vapor Pressure | 0.413 mmHg @ 25 °C |
| Vapor Density | 5.9 |
| Flash Point TCC Value | 76.11 °C TCC |
| logP (o/w) | 3.686 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 | |
| alcohol | Yes |
| water, 38.59 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Fruity | |
| fruity, pineapple, green, apple skin, apple green apple, sour, tropical, peach, earthy, sweet, estery | |
| Odor strength | medium |
| Substantivity | 6 hour(s) at 100.00 % |
| Luebke, William tgsc, (2021) | At 100.00 %. fruity pineapple green apple skin green apple sour tropical peach earthy |
| Mosciano, Gerard P&F 24, No. 2, 49, (1999) | At 2.00 %. Sweet, estry, fruity pineapple, green apple, peach and tropical |
| Flavor Type: Fruity | |
| fruity, pineapple, green, apple skin, tropical, fruit ripe fruit, foliage, estery, sweet | |
| Luebke, William tgsc, (2021) | Fruity pineapple green apple skin tropical ripe fruit foliage estery |
| Mosciano, Gerard P&F 24, No. 2, 49, (1999) | At 10.00 ppm. Sweet, fruity, pineapple, green, tropical, estry |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Apple , Banana , Cognac , Grape , Oriental , Pear , Pineapple , Quince , Raisin , Valerian |
| Flavoring purposes | Brandy , Chocolate cocoa , Fruit tropical fruit , 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: | |
| 20 % solution: no irritation or sensitization. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 > 5000 mg/kg (Moreno, 1975b) | |
| Dermal Toxicity: | |
| Not determined | |
| 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 isobutyl hexanoate usage levels up to: | |||
| 5.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 6.10 (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: | - | 8.30000 | |
| beverages(nonalcoholic): | - | 5.40000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | 2.00000 | |
| 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: | - | 8.10000 | |
| 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):105-79-3 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :7775 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:2 |
| 2-methylpropyl hexanoate |
| Chemidplus:0000105793 |
| EPA/NOAA CAMEO:hazardous materials |
| RTECS:MO8389000 for cas# 105-79-3 |