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2-methyl butyl 3-methyl butenoate
General Material Information
| Preferred name | 2-methyl butyl 3-methyl butenoate |
| Trivial Name | 2-Butenoic acid, 3-methyl-, 2-methylbutyl ester |
| Short Description | 2-methylbutyl 3-methyl-2-butenoate |
| Formula | C10 H18 O2 |
| CAS Number | 97890-13-6 |
| FEMA Number | 4306 |
| Flavis Number | 9.942 |
| ECHA Number | 308-193-6 |
| FDA UNII | X69H9499RF |
| Nikkaji Number | J327.109I |
| xLogP3-AA | 3.20 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 1816 2-methylbutyl 3-methyl-2-butenoate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 97890-13-6 ; 2-METHYLBUTYL 3-METHYL-2-BUTENOATE |
| 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 |
| HMDB (The Human Metabolome Database): | HMDB32393 |
| FooDB: | FDB009821 |
| ChemSpider: | View |
Suppliers
| BOC Sciences | Parchem |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 170.25186157227 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.331 to 7.414 |
| Refractive Index | 1.451 to 1.461 @ 20 °C |
| Boiling Point | 209 to 210°C @ 760 mm Hg |
| Boiling Point | 57 to 60°C @ 3.5 mm Hg |
| Vapor Pressure | 0.206 mmHg @ 25 °C |
| Flash Point TCC Value | 75 °C TCC |
| logP (o/w) | 3.597 est |
| Solubility | |
| alcohol | Yes |
| water, slightly | Yes |
| triacetin | Yes |
| propylene glycol | Yes |
| water, 53.9 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Floral | |
| blackberry, peely, tobacco, metallic | |
| General comment | At 100.00 %. blackberry peely light tobacco metallic |
| Flavor Type: Floral | |
| fleshy, metallic, floral, powdery, fatty | |
| General comment | At 4.00 ppm in water. fleshy, metallic, skinny, floral, complex, powdery, fatty |
Safety Information
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: | |||
| flavoring agents | |||
| Recommendation for 2-methyl butyl 3-methyl butenoate usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 1.20 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 1600 (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: 23 | |||
| Click here to view publication 23 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | - | |
| beverages(nonalcoholic): | 2.00000 | 8.00000 | |
| beverages(alcoholic): | 4.00000 | 10.00000 | |
| breakfast cereal: | 5.00000 | 10.00000 | |
| cheese: | - | - | |
| chewing gum: | 10.00000 | 20.00000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | 5.00000 | 10.00000 | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | 5.00000 | 10.00000 | |
| fruit ices: | 2.00000 | 8.00000 | |
| gelatins / puddings: | 2.00000 | 8.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | 20.00000 | 50.00000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | 5.00000 | 10.00000 | |
| meat products: | - | - | |
| milk products: | 2.00000 | 5.00000 | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | 4.00000 | 10.00000 | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | 5.00000 | 10.00000 | |
| soups: | - | - | |
| sugar substitutes: | - | - | |
| sweet sauces: | 5.00000 | 10.00000 | |
| 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): | 2.00000 | 5.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | - | - | |
| Edible ices, including sherbet and sorbet (03.0): | 5.00000 | 10.00000 | |
| Processed fruit (04.1): | 4.00000 | 10.00000 | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | 4.00000 | 10.00000 | |
| Confectionery (05.0): | 5.00000 | 10.00000 | |
| Chewing gum (05.3): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 5.00000 | 10.00000 | |
| Bakery wares (07.0): | - | - | |
| Meat and meat products, including poultry and game (08.0): | - | - | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | - | - | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 5.00000 | 10.00000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | - | - | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 2.00000 | 8.00000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 4.00000 | 10.00000 | |
| Ready-to-eat savouries (15.0): | - | - | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | - | - | |
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 5, Revision 1 (FGE.05Rev1):Esters of branched- and straight-chain aliphatic saturated primary alcohols and of one secondary alcohol, and branched- and straight-chain unsaturated carboxylic acids from chemical groups 1, 2, and 5 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) [1] - 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 71: Consideration of aliphatic, linear, alpha,beta-unsaturated carboxylic acids and related esters View page or View pdf |
| Flavouring Group Evaluation 72 (FGE.72): Consideration of aliphatic, branched-chain saturated and unsaturated alcohols, aldehydes, acids, and related esters evaluated by the JECFA (61st meeting) structurally related to branched- and straight-chain unsaturated carboxylic acids. Esters of these and straight-chain aliphatic saturated alcohols evaluated by EFSA in FGE.05Rev2 (2010) View page or View pdf |
| Flavouring Group Evaluation 5, Revision 2 (FGE.05Rev2): Branched- and straight-chain unsaturated carboxylic acids and esters of these with aliphatic saturated alcohols from chemical groups 1, 2, 3 and 5 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 95 (FGE.95): Consideration of aliphatic, linear or branched-chain saturated and unsaturated alcohols, aldehydes, acids and related esters evaluated by JECFA (69th meeting) structurally related to esters of branched- and straight-chain aliphatic saturated primary alcohols and of one secondary alcohol, and branched- and straight-chain unsaturated carboxylic acids evaluated by EFSA in FGE.05Rev1 (2008) View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 5, Revision 3 (FGE.05Rev3): Branched- and straight-chain unsaturated aldehydes, dienals, unsaturated and saturated carboxylic acids and related esters with saturated and unsaturated aliphatic alcohols and a phenylacetic acid related ester from chemical groups 1, 2, 3, 5 and 15 View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :113425 |
| National Institute of Allergy and Infectious Diseases:Data |
| 2-methylbutyl 3-methylbut-2-enoate |
| Chemidplus:0097890136 |