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phenethyl isobutyrate
General Material Information
| Preferred name | phenethyl isobutyrate |
| Trivial Name | 2-Phenylethyl isobutyrate |
| Short Description | propanoic acid, 2-methyl-, 2-phenylethyl ester |
| Formula | C12 H16 O2 |
| CAS Number | 103-48-0 |
| FEMA Number | 2862 |
| ECHA Number | 203-116-1 |
| FDA UNII | QRZ4RE7DCL |
| Nikkaji Number | J36.971C |
| Beilstein Number | 2330243 |
| MDL | MFCD00026441 |
| COE Number | 302 |
| NMR Predictor | External link |
| JECFA Food Flavoring | 992 phenethyl isobutyrate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 103-48-0 ; PHENETHYL 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 |
| CHEBI: | View |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | HMDB35015 |
| FooDB: | FDB013620 |
| Export Tariff Code: | 2915.60.0000 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | Yes |
| Molecular weight | 192.25791931152 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 8.213 to 8.238 |
| Specific gravity | @ 20 °C |
| Pounds per Gallon | 8.214 to 8.281 |
| Refractive Index | 1.485 to 1.49 @ 20 °C |
| Acid Value | 1 max KOH/g |
| Vapor Pressure | 0.01 mmHg @ 25 °C |
| Flash Point TCC Value | 108.33 °C TCC |
| logP (o/w) | 3.161 est |
| Shelf life | 24 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 |
| fixed oils | Yes |
| paraffin oil | Yes |
| water, 51.02 mg/L @ 25 °C (est) | Yes |
| Stability | |
| acid cleaner | Unspecified |
| alcoholic lotion | Unspecified |
| antiperspirant | Unspecified |
| bleach | Unspecified |
| deo stick | Unspecified |
| detergent perborate | Unspecified |
| fabric softener | Unspecified |
| hard surface cleaner | Unspecified |
| liquid detergent | Unspecified |
| shampoo | Unspecified |
| soap | Unspecified |
Organoleptic Properties
| Odor Type: Floral | |
| floral, fruity, rose tea rose, peach, honey, yeasty, balsamic, waxy, rose | |
| Odor strength | medium |
| Substantivity | 164 hour(s) at 100.00 % |
| Luebke, William tgsc, (1983) | At 100.00 %. floral fruity rose tea rose peach pastry |
| Mosciano, Gerard P&F 25, No. 4, 71, (2000) | At 1.00 %. Heavy fruity, honey and yeasty, with balsamic nuances and waxy rosy floral notes on dry out |
| Flavor Type: Honey | |
| honey, floral, aldehydic | |
| Mosciano, Gerard P&F 25, No. 4, 71, (2000) | At 1.00 - 10.00 ppm. Heavy, honey, floral, aldehydic with floral nuances |
| Useful in: fruity red, fruity tropical, sweet others, alcoholics. | Sweet, Fruity, Honey, Floral, Pear, Wine |
| General comment | FRUITY,STRAWBERRY,PINEAPPLE,PEAR |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Angel essence , Apple , Apple blossom , Banana , Cherry , Coconut tropical coconut , Cologne , Crabapple blossom , Floral , Flower shop , Hibiscus , Honey , Hyacinth , Jasmin , Lavender , Magnolia , Mango , Musk , Orange blossom , Papaya , Peach , Pear , Peony , Pineapple , Plum , Potpourri , Rose , Rose tea rose , Spice , Strawberry , Tuberose , Ylang ylang |
| Flavoring purposes | Necterine , Plum greengage plum , Tea |
| Other purposes | Paris |
| 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) | |
| Acute toxicity, Oral (Category 4), H302 | |
| GHS Label elements, including precautionary statements | |
| Pictogram |  |
| Signal word | Warning |
| Hazard statement(s) | |
| H302 - Harmful if swallowed | |
| Precautionary statement(s) | |
| P264 - Wash skin thouroughly after handling. P270 - Do not eat, drink or smoke when using this product. P301 + P312 - IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P330 - Rinse mouth. P501 - Dispose of contents/ container to an approved waste disposal plant. | |
| Human Experience: | |
| 2 % solution: no irritation or sensitization. | |
| Oral/Parenteral Toxicity: | |
| gavage-rat LD50 [sex: M,F] 5137 mg/kg 6 Value based on specific gravity = 0.98790. (Shelanski & Moldovan, 1971b) oral-rat LD50 5200 mg/kg Food and Cosmetics Toxicology. Vol. 16, Pg. 847, 1978. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 5000 mg/kg Food and Cosmetics Toxicology. Vol. 16, Pg. 847, 1978. | |
| 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 phenethyl isobutyrate usage levels up to: | |||
| 10.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 19.00 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 60.00 (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: | - | 11.00000 | |
| beverages(nonalcoholic): | - | 3.40000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 4.00000 | |
| fruit ices: | - | 4.00000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 13.00000 | |
| 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 14 (FGE.14): Phenethyl alcohol, aldehyde, esters, and related phenylacetic acid esters from chemical group 15 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) View page or View pdf |
| Flavouring Group Evaluation 53 (FGE.53): Consideration of phenethyl alcohol, aldehyde, acid and related acetals and esters evaluated by JECFA (59th meeting) structurally related to phenethyl alcohol, aldehyde, esters and related phenylacetic acid esters evaluated by EFSA in FGE.14 (2005) and one phenoxyethyl ester evaluated in FGE.23 (2006) (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 |
| Flavouring Group Evaluation 14, Revision 1 (FGE.14Rev1): Phenethyl alcohol, aldehyde, acetals, carboxylic acid and related esters from chemical group 15 and 22 [1] - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food View page or View pdf |
| Flavouring Group Evaluation 53, Revision 1 (FGE.53Rev1): Consideration of phenethyl alcohol, aldehyde, acid and related acetals and esters evaluated by JECFA (59th meeting) FGE.23Rev1 (2008) View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):103-48-0 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :7655 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:2 |
| 2-phenylethyl 2-methylpropanoate |
| Chemidplus:0000103480 |
| RTECS:NQ5435000 for cas# 103-48-0 |