| 2D: |  |
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| 3D: | |
| CAS Number: | 103-60-6 |
| ECHA EC Number: | 203-127-1 |
| FDA UNII: | 43ENB1627Z |
| CoE Number: | 2089 |
| Category: | flavor and fragrance agents |
| IUPAC Name: | phenoxyethyl isobutyrate |
| InChI : | InChI=1/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 |
| Std.InChI: | InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 |
| InChIKey : | MJTPMXWJHPOWGH-UHFFFAOYAB |
| Std.InChIKey: | MJTPMXWJHPOWGH-UHFFFAOYSA-N |
| SMILES : | CC(C)C(=O)OCCOC1=CC=CC=C1 |
| MDL: | MFCD00027363 |
| Molar Refractivity : | 57.82 ± 0.3 cm3 (est) |
| Parachor : | 484.9 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.490 ± 0.02 (est) |
| Surface Tension : | 34.6 ± 3.0 dyne/cm (est) |
| Density : | 1.042 ± 0.06 g/cm3 (est) |
| Polarizability : | 22.92 ± 0.5 10-24cm3 (est) |
| Fragrance Demo Formulas | |
| Google Scholar: | Search |
| Google Books: | Search |
| Google Scholar: with word "volatile" | Search |
| Google Scholar: with word "flavor" | Search |
| Google Scholar: with word "odor" | Search |
| Perfumer and Flavorist: | Search |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
| JECFA Food Flavoring: | 1028 2-phenoxyethyl isobutyrate |
| DG SANTE Food Flavourings: | 09.487 2-phenoxyethyl isobutyrate |
| FEMA Number: | 2873 2-phenoxyethyl isobutyrate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 103-60-6 ; 2-PHENOXYETHYL ISOBUTYRATE |
| FDA Regulation: | |
| FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION Subpart F--Flavoring Agents and Related Substances Sec. 172.515 Synthetic flavoring substances and adjuvants. | |
| Appearance: | colorless clear liquid (est) |
| Assay: | 97.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 1.04200 to 1.04800 @ 20.00 °C. |
| Pounds per Gallon - est.: | 8.681 to 8.731 |
| Boiling Point: | 125.00 to 127.00 °C. @ 4.00 mm Hg |
| Boiling Point: | 265.00 °C. @ 760.00 mm Hg |
| Acid Value: | 1.00 max. KOH/g |
| Vapor Pressure: | 0.006000 mmHg @ 25.00 °C. (est) |
| Flash Point: | > 212.00 °F. TCC ( > 100.00 °C. ) |
| logP (o/w): | 2.615 (est) |
| Soluble in: | |
| alcohol | |
| paraffin oil | |
| water, 210 mg/L @ 20 °C (exp) | |
| Insoluble in: | |
| water | |
| Stability: | |
| alcoholic lotion | |
| antiperspirant | |
| deo stick | |
| detergent | |
| fabric softener | |
| hard surface cleaner | |
| shampoo | |
| soap | |
| CosIng: | cosmetic data |
| Cosmetic Uses: | 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 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 37/39 - Wear suitable gloves 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. 12, Pg. 955, 1974. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 5000 mg/kg Food and Cosmetics Toxicology. Vol. 12, Pg. 955, 1974. | |
| 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 | |||
| Recommendation for phenoxyethyl isobutyrate usage levels up to: | |||
| 20.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 1.70 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 110.00 (μg/capita/day) | ||
| Structure Class: | III | ||
| 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: | 15.00000 | 30.00000 | |
| beverages(nonalcoholic): | 0.90000 | 5.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | 5.00000 | 30.00000 | |
| fruit ices: | 5.00000 | 30.00000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | 15.00000 | 30.00000 | |
| 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: | - | - | |
| 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 23 (FGE.23): Aliphatic, alicyclic and aromatic ethers including anisole derivatives From chemical groups 15, 16 and 26 (Commission Regulation (EC) No 1565/2000 of 18 July 2000 View page or View pdf |
| Flavouring Group Evaluation 59 (FGE.59): Consideration of aliphatic and aromatic ethers evaluated by JECFA (61st meeting) structurally related to aliphatic, alicyclic and aromatic ethers including anisole derivatives evaluated by EFSA 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 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 23, Revision 1 (FGE.23Rev1): Aliphatic, alicyclic and aromatic ethers including anisole derivatives from chemical groups 15, 16, 26 and 30[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):103-60-6 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :61005 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:1 |
| 2-(phenoxy)ethyl 2-methylpropanoate |
| Chemidplus:0000103606 |
| RTECS:UA2470910 for cas# 103-60-6 |
| 2-(phenoxy)ethyl 2-methylpropanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 103-60-6 |
| Pubchem (cid): | 61005 |
| Pubchem (sid): | 135018149 |
| (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): | HMDB40218 |
| FooDB: | FDB019930 |
| Export Tariff Code: | 2918.99.4700 |
| ChemSpider: | View |
| not found in nature |
| iso | butyric acid 2-phenoxyethyl ester |
| iso | butyric acid, 2-phenoxyethyl ester |
| ethylene glycol monophenyl ether isobutyrate | |
| ethylene glycol monophenylether isobutyrate | |
| 2- | methyl propanoic acid 2-phenoxyethyl ester |
| methylphenylacetaldehyde, p- | |
| phenirat (Symrise) | |
| phenirat FCC | |
| phenoxy ethyl iso butyrate | |
| phenoxy ethyl isobutyrate | |
| 2-( | phenoxy)ethyl 2-methylpropanoate |
| 2- | phenoxyethyl 2-methyl propanoate |
| 2- | phenoxyethyl 2-methylpropanoate |
| phenoxyethyl iso butyrate | |
| 2- | phenoxyethyl isobutyrate |
| phenyl cellosolve isobutyrate | |
| propanoic acid, 2-methyl-, 2-phenoxyethyl ester | |
| propionic acid, 2-methyl-, 2-phenoxyethyl ester |
