isobutyl isovalerate
2-methylpropyl 3-methylbutyrate
Identification
| Name | isobutyl isovalerate |
| IUPAC | 2-methylpropyl 3-methylbutanoate |
| CAS Number | 589-59-3 |
| EINECS | 209-653-8 |
| FDA UNII | 6VCJ0UB168 |
| Molecular Formula | C9 H18 O2 |
| Molecular Weight | 158.24086000 |
| MDL Number | MFCD00048349 |
| Nikkaji Number | J2.678F |
| Beilstein | 1702649 |
| CoE Number | 568 |
Regulatory
| JECFA Food Flavoring | 203 2-methylpropyl 3-methylbutyrate |
| DG SANTE Food Flavourings | 09.472 isobutyl isovalerate |
| FEMA Number | 3369 |
| FDA | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF) | 589-59-3 ; 2-METHYLPROPYL-3-METHYLBUTYRATE |
Physical Properties
| Appearance | colorless to pale yellow clear liquid (est) |
| Assay | 97.00 to 100.00 |
| Food Chemicals Codex Listed | No |
| Specific Gravity | 0.85000 to 0.86000 @ 25.00 °C. |
| Pounds per Gallon - (est). | 7.073 to 7.156 |
| Refractive Index | 1.39900 to 1.40900 @ 20.00 °C. |
| Boiling Point | 168.50 °C. @ 760.00 mm Hg, 60.00 to 62.00 °C. @ 12.00 mm Hg |
| Acid Value | 1.00 max. KOH/g |
| Vapor Pressure | 1.840000 mmHg @ 25.00 °C. |
| Vapor Density | 5.4 ( Air = 1 ) |
| Flash Point | 102.00 °F. TCC ( 38.89 °C. ) |
| logP (o/w) | 3.021 (est) |
| Soluble in | alcohol |
| Insoluble in | water |
| Similar Items | note |
Cosmetic Information
| CosIng | cosmetic data |
| Cosmetic Uses | perfuming agents |
Organoleptic Properties
| Odor Strength | medium |
| Substantivity | 64 hour(s) at 100.00 % |
| Odor Description |
at 100.00 %. Sweet, fruity, apple and green Fruity, Ethereal, Apple, Raspberry, Wine
|
| Odor sample from | Elan Inc. |
| Taste Description | at 20.00 ppm. |
Safety Information
| Preferred SDS | View |
| European information | Most important hazard(s): |
| Human Experience | 1 % solution: no irritation or sensitization. |
| Oral/Parenteral Toxicity | oral-rat LD50 6970 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 isobutyl isovalerate usage levels up to | 3.0000 % in the fragrance concentrate. |
| Maximised Survey-derived Daily Intakes (MSDI-EU) | 66.00 (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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