| Preferred name | cinnamyl isobutyrate |
| Trivial Name | 3-phenylprop-2-enyl 2-methylpropanoate |
| Short Description | 3-phenyl-2-propen-1-yl isobutyrate |
| Formula | C13 H16 O2 |
| CAS Number | 103-59-3 |
| CAS Number | 110682-09-2 |
| FEMA Number | 2297 |
| Flavis Number | 9.47 |
| ECHA Number | 203-126-6 |
| FDA UNII | C286CMK03D |
| Beilstein Number | 3130772 |
| MDL | MFCD00048316 |
| COE Number | 496 |
| xLogP3-AA | 3.30 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 653 cinnamyl isobutyrate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 103-59-3 ; CINNAMYL ISOBUTYRATE |
| Synonyms |
|
| 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 |
| (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): | HMDB41317 |
| FooDB: | FDB021236 |
| Export Tariff Code: | 2915.60.0000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Material listed in food chemical codex | Yes |
| Molecular weight | 204.26892089844 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 8.371 to 8.396 |
| Refractive Index | 1.523 to 1.528 @ 20 °C |
| Boiling Point | 295 to 297°C @ 760 mm Hg |
| Acid Value | 3 max KOH/g |
| Vapor Pressure | 0.002 mmHg @ 20 °C |
| Vapor Density | 7 |
| Flash Point TCC Value | 100 °C TCC |
| logP (o/w) | 3.504 est |
| Solubility | |
| alcohol | Yes |
| water, 25.75 mg/L @ 25 °C (est) | Yes |
| water | No |
| Odor Type: Fruity | |
| sweet, fruity, almond, spicy, cinnamyl, tropical, pineapple, floral | |
| Odor strength | medium |
| Substantivity | 188 hour(s) at 100.00 % |
| Luebke, William tgsc, (1986) | At 100.00 %. sweet fruity almond spicy cinnamyl tropical |
| Mosciano, Gerard P&F 15, No. 3, 51, (1990) | Sweet, fruity, pineapple, spicy, slightly floral |
| Flavor Type: Fruity | |
| fruity, sweet, pineapple, waxy, spicy | |
| Mosciano, Gerard P&F 15, No. 3, 51, (1990) | At 25.00 ppm. Fruity, sweet, pineapple, with waxy and spicy nuances |
| General comment | SWEET, REMINISCENT APPLE AND BANANA |
| Applications | |
| Odor purposes | Apple , Crabapple , Apricot , Balsam , Banana , Cranberry , Grape , Melon , Pineapple , Plum , Quince , Strawberry , Tobacco , Valerian , Wisteria |
| Flavoring purposes | Valerian |
| Cosmetic purposes | Perfuming agents |
| 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 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/39 - Wear suitable clothing and eye/face protection. | |
| 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: | |
| 4 % solution: no irritation or sensitization. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 > 5000 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 523, 1979. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 5000 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 523, 1979. | |
| Inhalation Toxicity: | |
| Not determined | |
| 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 | |||
| maximum skin levels for fine fragrances: | |||
| 0.0200 % and are based on the assumption that the fragrance mixture is used at 20% in a consumer product (IFRA Use Level Survey).(IFRA, 2001) | |||
| Recommendation for cinnamyl isobutyrate usage levels up to: | |||
| 3.0000 % in the fragrance concentrate. | |||
| use level in formulae for use in cosmetics: | |||
| 0.0190 % | |||
| Dermal Systemic Exposure in Cosmetic Products: | |||
| 0.0005 mg/kg/day (IFRA, 2001) | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 11.00 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 22.00 (μg/capita/day) | ||
| Structure Class: | I | ||
| 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: | - | 8.50000 | |
| beverages(nonalcoholic): | - | 1.50000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | 140.00000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 5.00000 | |
| fruit ices: | - | 5.00000 | |
| gelatins / puddings: | 0.02000 | 1.20000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 7.70000 | |
| 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: | - | - | |
| 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 214: alpha,beta-Unsaturated aldehydes and precursors from chemical subgroup 3.1 of FGE.19: Cinnamyl derivatives[1] View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 68 (FGE.68): Consideration of cinnamyl alcohol and related flavouring agents evaluated by JECFA (55th meeting) evaluated by EFSA in FGE.15Rev1 (2008) View page or View pdf |
| Safety and efficacy of aryl-substituted primary alcohol, aldehyde, acid, ester and acetal derivatives belonging to chemical group 22 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):103-59-3 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :7663 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:2 |
| 3-phenylprop-2-enyl 2-methylpropanoate |
| Chemidplus:0000103593 |
| RTECS:NQ4558000 for cas# 103-59-3 |
| [(E)-3-phenylprop-2-enyl] 2-methylpropanoate |
| Chemidplus:000103593 |