hexyl isovalerate
hexyl 3-methylbutanoate
Identification
| Name | hexyl isovalerate |
| IUPAC | hexyl 3-methylbutanoate |
| CAS Number | 10032-13-0 |
| EINECS | 233-105-7 |
| FDA UNII | 5FJ2M7YCY6 |
| Molecular Formula | C11 H22 O2 |
| Molecular Weight | 186.29474000 |
| MDL Number | MFCD00048883 |
| Nikkaji Number | J149.337J |
| Beilstein | 1759161 |
| CoE Number | 10692 |
| XlogP3 | 3.70 (est) |
Regulatory
| JECFA Food Flavoring | 199 hexyl 3-methylbutanoate |
| DG SANTE Food Flavourings | 09.529 hexyl isovalerate |
| FEMA Number | 3500 |
| FDA | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF) | 10032-13-0 ; HEXYL ISOVALERATE |
| FDA Regulation | FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION |
Physical Properties
| Appearance | colorless to pale yellow clear liquid (est) |
| Assay | 95.00 to 100.00 sum of isomers |
| Food Chemicals Codex Listed | No |
| Specific Gravity | 0.85200 to 0.85900 @ 25.00 °C. |
| Pounds per Gallon - (est). | 7.089 to 7.148 |
| Refractive Index | 1.41700 to 1.42100 @ 20.00 °C. |
| Boiling Point | 215.00 °C. @ 760.00 mm Hg |
| Acid Value | 2.00 max. KOH/g |
| Vapor Pressure | 0.158000 mmHg @ 25.00 °C. (est) |
| Flash Point | 190.00 °F. TCC ( 87.78 °C. ) |
| logP (o/w) | 4.196 (est) |
| can have "US Certifcate of freedom from artifical flavor(s)" | Yes |
| Soluble in | alcohol |
| Insoluble in | water |
| Similar Items | note |
Cosmetic Information
| CosIng | cosmetic data |
| Cosmetic Uses | perfuming agents |
Organoleptic Properties
| Odor Strength | medium |
| Substantivity | 3 hour(s) at 100.00 % |
| Odor Description |
at 100.00 %. Sweet, fruity, green, apple-like with fresh juicy skin notes pungent, unripe fruit, apple, strawberry
|
| Odor sample from | Sigma-Aldrich |
| Natural Odor Description | at 100.00 %. |
| Natural odor sample from | Alfrebro LLC/ Archer Daniels Midland Company |
| Taste Description | at 20.00 ppm. |
Safety Information
| Preferred SDS | View |
| European information | Most important hazard(s): |
| Oral/Parenteral Toxicity | oral-rat LD50 > 5000 mg/kg |
| Dermal Toxicity | skin-rabbit LD50 > 5000 mg/kg |
| Inhalation Toxicity | Not determined |
GHS Classification
['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']
Safety in Use
| Category | flavor and fragrance agents |
| RIFM Fragrance Material Safety Assessment | Search |
| Recommendation for hexyl isovalerate usage levels up to | 10.0000 % in the fragrance concentrate. |
| Maximised Survey-derived Daily Intakes (MSDI-EU) | 1.90 (μg/capita/day) |
| baked goods | - |
| beverages(nonalcoholic) | - |
| beverages(alcoholic) | - |
| breakfast cereal | - |
| cheese | - |
| chewing gum | - |
| condiments / relishes | - |
| confectionery froastings | - |
| egg products | - |
| fats / oils | - |
| fish products | - |
| frozen dairy | - |
| fruit ices | - |
| gelatins / puddings | - |
| granulated sugar | - |
| gravies | - |
| hard candy | - |
| 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 | - |
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