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3-phenyl propyl isobutyrate
General Material Information
| Preferred name | 3-phenyl propyl isobutyrate |
| Trivial Name | 3-Phenylpropyl isobutyrate |
| Short Description | 3-phenylpropyl isobutyrate |
| Formula | C13 H18 O2 |
| CAS Number | 103-58-2 |
| FEMA Number | 2893 |
| Flavis Number | 9.428 |
| ECHA Number | 203-125-0 |
| FDA UNII | Y9O48YFN18 |
| Nikkaji Number | J36.972A |
| Beilstein Number | 2454387 |
| MDL | MFCD00082227 |
| COE Number | 303 |
| Bio Activity Summary | External link |
| NMR Predictor | External link |
| JECFA Food Flavoring | 640 3-phenylpropyl isobutyrate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 103-58-2 ; 3-PHENYLPROPYL ISOBUTYRATE |
| 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 |
| KEGG (GenomeNet): | C02008 |
| HMDB (The Human Metabolome Database): | HMDB34472 |
| FooDB: | FDB012882 |
| Export Tariff Code: | 2915.90.2000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Suppliers
| Alfrebro | Berjé |
| BOC Sciences | Inoue Perfumery |
| Parchem | Penta International |
| Sigma-Aldrich | TCI AMERICA |
| WholeChem | Alfrebro LLC/ Archer Daniels Midland Company |
| Penta International Corporation |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 206.28486633301 |
| Specific gravity | @ 20 °C |
| Pounds per Gallon | 8.164 to 8.189 |
| Refractive Index | 1.485 to 1.487 @ 20 °C |
| Vapor Pressure | 0.002 mmHg @ 25 °C |
| Flash Point TCC Value | 110 °C TCC |
| logP (o/w) | 3.71 est |
| Solubility | |
| alcohol | Yes |
| water, 16.47 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Fruity | |
| fruity, tropical, apricot, plum, balsamic, jammy, honey, bready, osmanthus, fruit dried fruit, sweet, juicy fruit, fermented, sugar | |
| Odor strength | medium |
| Substantivity | 189 hour(s) at 100.00 % |
| Luebke, William tgsc, (2021) | At 100.00 %. fruity tropical apricot plum balsamic jammy honey bready osmanthus dried fruit |
| Mosciano, Gerard, (2009) | At 1.00 %. sweet rich fruity, juicy fruit, honey, tropical fruity with fermented sugar, and jammy osmanthus like nuances |
| Flavor Type: Fruity | |
| fruity, fruit ripe fruit, plastic, juicy, blackberry, fruit dried fruit, fig, tropical, orris, sweet, ripe, blueberry, grape, fermented | |
| Luebke, William tgsc, (2021) | Fruity ripe fruit plastic juicy blackberry dried fruit fig tropical orris |
| Mosciano, Gerard, (2009) | At 10.00 ppm. sweet rich fruity, ripe juicy notes reminiscent of blackberry, blueberry, fig and grape, slightly fermented miso like nuances |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Balsam , Currant black currant , Fruit , Hovenia , Narcissus , Peach , Wisteria |
| 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: | |
| 8 % solution: no irritation or sensitization. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 > 5000 mg/kg One group of 10 animals received 5000 mg/kg, mortality 1/10, only summary available. (Levenstein, 1975f) | |
| 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 3-phenyl propyl isobutyrate usage levels up to: | |||
| 8.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 3.70 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 16.00 (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: | - | 5.80000 | |
| beverages(nonalcoholic): | - | 1.30000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 3.00000 | |
| fruit ices: | - | 3.00000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 5.00000 | |
| 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): |
| Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to Flavouring Group Evaluation 15 (FGE.15): Aryl-substituted saturated and unsaturated primary alcohol/aldehyde/acid/ester derivatives from chemical group 22 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) View page or View pdf |
| Flavouring Group Evaluation 15, Revision 1 (FGE.15Rev1) - Aryl-substituted saturated and unsaturated primary alcohol/aldehyde/acid/ester derivatives from chemical group 22 - 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 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):103-58-2 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :7662 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:2 |
| 3-phenylpropyl 2-methylpropanoate |
| Chemidplus:0000103582 |
| RTECS:NQ5440000 for cas# 103-58-2 |