2-methyl butyl 3-methyl butenoate
2-methylbutyl 3-methyl-2-butenoate

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  97890-13-6 2-Methylbutyl 3-methylbutenoate

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Name: 2-methylbutyl 3-methylbut-2-enoate CAS Number: 97890-13-6 3D/inchi ECHA EINECS - REACH Pre-Reg: 308-193-6 FDA UNII: X69H9499RF Nikkaji Web: J327.109I XlogP3-AA: 3.20 (est) Molecular Weight: 170.25186000 Formula: C10 H18 O2 NMR Predictor: Predict (works with chrome, Edge or firefox) EFSA/JECFA Comments: Racemate (EFFA, 2010a). (CASrn in Register refer to racemate). Category:flavoring 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: 1816 2-methylbutyl 3-methyl-2-butenoate DG SANTE Food Flavourings: 09.942 2-methylbutyl 3-methyl-2-butenoate FEMA Number: 4306 2-methylbutyl 3-methyl-2-butenoate FDA: No longer provide for the use of these seven synthetic flavoring substances FDA Mainterm (SATF): 97890-13-6 ; 2-METHYLBUTYL 3-METHYL-2-BUTENOATE   Physical Properties: Appearance: colorless clear liquid (est) Assay: 98.00 to 100.00 Food Chemicals Codex Listed: No Specific Gravity: 0.88100 to 0.89100 @ 25.00 °C. Pounds per Gallon - (est).: 7.331 to 7.414 Refractive Index: 1.45100 to 1.46100 @ 20.00 °C. Boiling Point: 209.00 to 210.00 °C. @ 760.00 mm Hg Boiling Point: 57.00 to 60.00 °C. @ 3.50 mm Hg Vapor Pressure: 0.206000 mmHg @ 25.00 °C. (est) Flash Point: 167.00 °F. TCC ( 75.00 °C. ) logP (o/w): 3.597 (est) Soluble in:   alcohol   water, slightly   triacetin   propylene glycol   water, 53.9 mg/L @ 25 °C (est) Insoluble in:   water   Organoleptic Properties: Odor Type: floral blackberry peely tobacco metallic Odor Description:at 100.00 %. blackberry peely light tobacco metallic Flavor Type: floral fleshy metallic floral powdery fatty Taste Description: at 4.00 ppm in water. fleshy, metallic, skinny, floral, complex, powdery, fatty Odor and/or flavor descriptions from others (if found).   Cosmetic Information: None found   Suppliers: BOC Sciences For experimental / research use only. 2-Methylbutyl 3-methylbutenoate Parchem 2-methyl butyl 3-methyl butenoate Chemical Sources Association Need This Item for Flavor/Food?: You can contact the Chemical Sources Association   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   References:   2-methylbutyl 3-methylbut-2-enoate NIST Chemistry WebBook: Search Inchi Pubchem (cid): 113425 Pubchem (sid): 135144291   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   Potential Blenders and core components note For Odor No odor group found for these (E+Z)-4,8- dimethyl-3,7-nonadien-2-one FL/FR balsamic balsamic iso amyl cinnamate FL/FR benzyl cinnamate FL/FR cinnamyl formate FL/FR berry blackberry infusions FL/FR rubus fruticosus fruit extract FL/FR citrus 2- heptanol FL/FR fatty butyl undecylenate FL/FR 4- ethyl octanoic acid FL/FR fermented methyl decanoate FL/FR floral iso amyl angelate FL/FR alpha- amyl cinnamaldehyde FL/FR benzyl acetate FL/FR benzyl acetoacetate FL/FR benzyl formate FL/FR benzyl isobutyrate FL/FR (S)- citronellyl acetate FL/FR citronellyl butyrate FL/FR citronellyl hexanoate FL/FR citronellyl propionate FL/FR (E)- citronellyl tiglate FL/FR dihydrojasmone FL/FR dimethyl benzyl carbinyl acetate FL/FR ethyl anthranilate FL/FR ethyl ethyl anthranilate FL/FR geraniol FL/FR geranyl isobutyrate FL/FR ionone mixed isomers FL/FR iso jasmone FL/FR linalyl butyrate FL/FR magnolia flower oil CO2 extract FL/FR methoxymelonal FL/FR para- methyl benzyl acetate FL/FR methyl benzyl acetate (mixed ortho-,meta-,para-) FL/FR alpha-iso methyl ionone (90% min.) FL/FR methyl ionyl acetate FL/FR 3- nonanon-1-yl acetate FL/FR orris rhizome concrete butter (iris pallida) FL/FR osmanthus concrete FL/FR petitgrain lemon oil FL/FR petitgrain mandarin oil FL/FR phenethyl isobutyrate FL/FR phenethyl isovalerate FL/FR 1- phenyl propyl butyrate FL/FR 2- phenyl propyl isobutyrate FL/FR 4- phenyl-3-buten-2-ol FL/FR iso propyl benzoate FL/FR rhodinyl butyrate FL/FR laevo- rose oxide FL/FR star fruit oil cuba FL/FR styralyl propionate FL/FR terpinyl valerate FL/FR fruity apricot essence FL/FR benzyl propionate FL/FR benzyl valerate FL/FR blackberry essence FL/FR butyl 2-naphthyl ether FL/FR iso butyl anthranilate FL/FR iso butyl furyl propionate FL/FR citronellyl isobutyrate FL/FR (Z)-beta- damascone FL/FR (E)-beta- damascone FL/FR beta- damascone FL/FR (R)-gamma- dodecalactone FL/FR ethyl levulinate FL/FR heptyl isobutyrate FL/FR linalool oxide acetates FL/FR 3- mercaptohexyl acetate FL/FR methyl (Z)-3-hexenoate FL/FR methyl isobutyrate FL/FR (E)-7- methyl-3-octen-2-one FL/FR (±)-3- methyl-gamma-decalactone FL/FR 2- nonanone propylene glycol acetal FL/FR alpha- ocimene FL/FR sambucus canadensis fruit absolute FL/FR strawberry glycidate 1 (aldehyde C-16 (so-called)) FL/FR (R)- styralyl acetate FL/FR 4-(para- tolyl)-2-butanone FL/FR tropical ionone FL/FR tropical trithiane FL/FR green iso amyl 3-(2-furan) propionate FL/FR (Z)-3- hexen-1-yl isovalerate FL/FR hexyl phenyl acetate FL/FR herbal tagete oil madagascar FL/FR theaspirane FL/FR medicinal ortho- cresyl acetate FL/FR musk ethylene brassylate FL/FR naphthyl beta- naphthyl ethyl ether FL/FR powdery alpha- methyl ionone FL/FR (E)-alpha- methyl ionone (74-80%) FL/FR spicy para- anisyl formate FL/FR black currant bud absolute FL/FR spicy acetoacetate FL/FR sulfurous blackberry thiophenone FL/FR waxy dihydrocitronellyl acetate FL/FR (E)- methyl geranate FL/FR orris rhizome oil CO2 extract FL/FR phytyl acetate FL/FR For Flavor No flavor group found for these 1- acetyl cyclohexyl acetate FL amyl angelate FL iso amyl angelate FL/FR benzyl valerate FL/FR blackberry thiophenone FL/FR butyl 2-naphthyl ether FL/FR 2- butyl thiophene FL ortho- cresyl acetate FL/FR 2,4- difurfuryl furan FL dihydrocitronellyl acetate FL/FR S-(2,5- dimethyl-3-furyl) ethane thioate FL (E+Z)-4,8- dimethyl-3,7-nonadien-2-one FL/FR (R)-gamma- dodecalactone FL/FR ethyl 3-hydroxyoctanoate FL ethyl ethyl anthranilate FL/FR 4- hydroxyphenethyl alcohol FL ionone mixed isomers FL/FR linalool oxide acetates FL/FR magnolia flower oil CO2 extract FL/FR 3- mercaptooctanal FL methyl benzyl acetate (mixed ortho-,meta-,para-) FL/FR (E)- methyl geranate FL/FR 2- nonanone propylene glycol acetal FL/FR alpha- ocimene FL/FR 1- phenyl propyl butyrate FL/FR 2- phenyl propyl isobutyrate FL/FR iso propyl benzoate FL/FR (R)- styralyl acetate FL/FR vitispirane FL iso amyl 3-(2-furan) propionate FL/FR benzyl acetoacetate FL/FR iso butyl furyl propionate FL/FR beta- damascone FL/FR berry berry blackberry infusions FL/FR heptyl isobutyrate FL/FR rubus fruticosus fruit extract FL/FR burnt ethyl 2-furoate FL citrus petitgrain lemon oil FL/FR petitgrain mandarin oil FL/FR styralyl propionate FL/FR cooling theaspirane FL/FR ethereal methyl isobutyrate FL/FR fatty 4- ethyl octanoic acid FL/FR methyl decanoate FL/FR (E)-7- methyl-3-octen-2-one FL/FR floral iso amyl cinnamate FL/FR (S)- citronellyl acetate FL/FR citronellyl hexanoate FL/FR citronellyl propionate FL/FR dihydrojasmone FL/FR dimethyl benzyl carbinyl acetate FL/FR geraniol FL/FR geranyl isobutyrate FL/FR linalyl butyrate FL/FR (E)-alpha- methyl ionone (74-80%) FL/FR alpha-iso methyl ionone (90% min.) FL/FR orris rhizome concrete butter (iris pallida) FL/FR rhodinyl butyrate FL/FR laevo- rose oxide FL/FR tropical ionone FL/FR fruity apricot essence FL/FR benzyl acetate FL/FR benzyl formate FL/FR benzyl isobutyrate FL/FR benzyl propionate FL/FR blackberry essence FL/FR iso butyl anthranilate FL/FR citronellyl butyrate FL/FR citronellyl isobutyrate FL/FR (Z)-beta- damascone FL/FR (E)-beta- damascone FL/FR ethyl anthranilate FL/FR ethyl levulinate FL/FR 2- heptanol FL/FR hexyl phenyl acetate FL/FR 2- hexyl-4-acetoxytetrahydrofuran FL methoxymelonal FL/FR methyl (Z)-3-hexenoate FL/FR methyl 4-phenyl butyrate FL para- methyl benzyl acetate FL/FR alpha- methyl ionone FL/FR 3- nonanon-1-yl acetate FL/FR osmanthus concrete FL/FR phenethyl isovalerate FL/FR 2- phenyl-4-pentenal FL sambucus canadensis fruit absolute FL/FR star fruit oil cuba FL/FR strawberry glycidate 1 (aldehyde C-16 (so-called)) FL/FR tagete oil madagascar FL/FR terpinyl valerate FL/FR 4-(para- tolyl)-2-butanone FL/FR tropical trithiane FL/FR green (E)- citronellyl tiglate FL/FR (Z)-3- hexen-1-yl isovalerate FL/FR iso jasmone FL/FR honey phenethyl isobutyrate FL/FR musk ethylene brassylate FL/FR nutty phytyl acetate FL/FR powdery beta- naphthyl ethyl ether FL/FR spicy para- anisyl formate FL/FR benzyl cinnamate FL/FR cinnamyl formate FL/FR black currant bud absolute FL/FR spicy acetoacetate FL/FR tropical alpha- amyl cinnamaldehyde FL/FR 3- mercaptohexyl acetate FL/FR waxy butyl undecylenate FL/FR (±)-3- methyl-gamma-decalactone FL/FR 4- phenyl-3-buten-2-ol FL/FR woody methyl ionyl acetate FL/FR orris rhizome oil CO2 extract FL/FR   Potential Uses: None Found   Occurrence (nature, food, other):note   not found in nature   Synonyms: 2- butenoic acid, 3-methyl-, 2-methylbutyl ester 2- methyl butyl 3-methyl but-2-enoate 2- methyl butyl 3-methyl-2-butenoate 2- methyl butyl senecioate 2- methylbutyl 3-methyl-2-butenoate 2- methylbutyl 3-methylbut-2-enoate 2- methylbutyl 3-methylbutenoate 2- methylbutyl senecioate   Articles:   None found yet. 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Notes: Used as a food additive [EAFUS]