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alpha,alpha-dimethylbenzyl isobutyrate
Notes:
Flavouring ingredient
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Chemical sources Association Inc Exchange of knowledge Need This Item for Flavor? You can contact the Chemical Sources Association. Events Links Product(s):
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| CAS Number: | 7774-60-9 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 231-876-4 | |
| FDA UNII: | 40AZG77VFH | |
| Nikkaji Web: | J183.038D | |
| CoE Number: | 11828 | |
| XlogP3-AA: | 3.20 (est) | |
| Molecular Weight: | 206.28486000 | |
| Formula: | C13 H18 O2 | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
Category: flavor and fragrance agents
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
| 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: | 1657 alpha,alpha-dimethylbenzyl isobutyrate |
| DG SANTE Food Flavourings: | 09.509 1-methyl-1-phenethyl isobutyrate |
| FEMA Number: | 2388 alpha,alpha-dimethylbenzyl isobutyrate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 7774-60-9 ; ALPHA,ALPHA-DIMETHYLBENZYL 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. | |
Physical Properties:
| Appearance: | colorless clear liquid to solid (est) |
| Assay: | 95.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Melting Point: | 72.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 259.00 to 260.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.012000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 199.00 °F. TCC ( 92.78 °C. ) |
| logP (o/w): | 3.510 |
| Soluble in: | |
| alcohol | |
| water, 20.5 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
Organoleptic Properties:
| Odor Type: fruity | |
| Odor Strength: | medium |
| sweet fruity apricot peach plum green dry | |
| Odor Description: at 100.00 %. | sweet fruity apricot peach plum green dry |
| Flavor Type: fruity | |
| fruity citrus green dry banana plum | |
| Taste Description: | fruity citrus green dry banana plum |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| Parchem |
| alpha,alpha-dimethyl benzyl isobutyrate |
| Chemical Sources Association |
| Need This Item for Flavor/Food?: You can contact the CSA |
Safety Information:
| 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. | |
| Oral/Parenteral Toxicity: | |
| Not determined | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in Use Information:
| Category: | flavor and fragrance agents | ||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| Recommendation for alpha,alpha-dimethyl benzyl isobutyrate usage levels up to: | |||
| 8.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.012 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | ND (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 3900 (μg/person/day) | ||
| Threshold of Concern: | 1800 (μg/person/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: | - | 20.00000 | |
| beverages(nonalcoholic): | - | 5.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 40.00000 | |
| fruit ices: | - | 40.00000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 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: | - | - | |
| Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i). | |||
| Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm. | |||
| average usage mg/kg | maximum usage mg/kg | ||
| Dairy products, excluding products of category 02.0 (01.0): | 7.00000 | 35.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 5.00000 | 25.00000 | |
| Edible ices, including sherbet and sorbet (03.0): | 10.00000 | 50.00000 | |
| Processed fruit (04.1): | 7.00000 | 35.00000 | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - | |
| Confectionery (05.0): | 10.00000 | 50.00000 | |
| Chewing gum (05.0): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 5.00000 | 25.00000 | |
| Bakery wares (07.0): | 10.00000 | 50.00000 | |
| Meat and meat products, including poultry and game (08.0): | 2.00000 | 10.00000 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | 2.00000 | 10.00000 | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 5.00000 | 25.00000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | 10.00000 | 50.00000 | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 5.00000 | 25.00000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 10.00000 | 50.00000 | |
| Ready-to-eat savouries (15.0): | 20.00000 | 100.00000 | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | 5.00000 | 25.00000 | |
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): | |
| Flavouring Group Evaluation 89 (FGE.89): Consideration of phenyl-substituted aliphatic tertiary alcohols and related aldehydes and esters evaluated by JECFA (63rd and 68th meetings) structurally related to aliphatic, alicyclic and aromatic saturated and unsaturated tertiary alcohols, aromatic tertiary alcohols and their esters evaluated by EFSA in FGE.18Rev1 (2009) View page or View pdf | |
| EPI System: | View |
| AIDS Citations: | Search |
| Cancer Citations: | Search |
| Toxicology Citations: | Search |
| EPA Substance Registry Services (TSCA): | 7774-60-9 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 11830590 |
| National Institute of Allergy and Infectious Diseases: | Data |
| 2-phenylpropan-2-yl 2-methylpropanoate | |
| Chemidplus: | 0007774609 |
References:
| 2-phenylpropan-2-yl 2-methylpropanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 7774-60-9 |
| Pubchem (cid): | 11830590 |
| Pubchem (sid): | 135341879 |
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 |
| HMDB (The Human Metabolome Database): | HMDB37623 |
| FooDB: | FDB016737 |
| Export Tariff Code: | 2915.60.0000 |
| ChemSpider: | View |
Potential Blenders and core components note
Potential Uses:
| apricot | FR | |
| banana | FR | |
| fruit | FR | |
| fruit tropical fruit | FL | |
| peach | FR | |
| plum | FR | |
| tropical | FL |
Occurrence (nature, food, other): note
| not found in nature |
Synonyms:
| iso | butyric acid alpha,alpha-dimethyl benzyl ester |
| alpha,alpha- | dimethyl benzyl 2-methyl propanoate |
| alpha,alpha- | dimethylbenzyl isobutyrate |
| 2- | methyl propanoic acid 1-methyl-1-phenyl ethyl ester |
| 1- | methyl-1-phenethyl isobutyrate |
| 1- | methyl-1-phenyl ethyl 2-methyl propanoate |
| 1- | methyl-1-phenyl ethyl isobutyrate |
| 1- | methyl-1-phenylethyl isobutyrate |
| phenyl dimethyl carbinyl isobutyrate | |
| 2- | phenyl propan-2-yl 2-methyl propanoate |
| 2- | phenyl propan-2-yl isobutyrate |
| 2- | phenylpropan-2-yl 2-methylpropanoate |