| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 623-43-8 |
| ECHA EC Number: | 210-793-7 |
| FDA UNII: | 3T02JIH93S |
| Category: | flavoring agents |
| IUPAC Name: | methyl (E)-2-butenoate |
| InChI : | InChI=1/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+ |
| Std.InChI: | InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+ |
| InChIKey : | MCVVUJPXSBQTRZ-ONEGZZNKBP |
| Std.InChIKey: | MCVVUJPXSBQTRZ-ONEGZZNKSA-N |
| SMILES : | C/C=C/C(=O)OC |
| MDL: | MFCD00009287 |
| Molar Refractivity : | 27.04 ± 0.3 cm3 (est) |
| Parachor : | 243.0 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.414 ± 0.02 (est) |
| Surface Tension : | 25.4 ± 3.0 dyne/cm (est) |
| Density : | 0.925 ± 0.06 g/cm3 (est) |
| Polarizability : | 10.72 ± 0.5 10-24cm3 (est) |
| 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 |
| DG SANTE Food Flavourings: | 09.636 trans-methyl crotonate |
| Appearance: | colorless clear liquid (est) |
| Assay: | 98.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.97700 to 0.98300 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 8.130 to 8.180 |
| Refractive Index: | 1.42400 to 1.42700 @ 20.00 °C. |
| Melting Point: | -42.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 118.00 to 120.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 14.869000 mmHg @ 25.00 °C. (est) |
| Vapor Density: | 3.46 ( Air = 1 ) |
| Flash Point: | 39.00 °F. TCC ( 3.89 °C. ) |
| logP (o/w): | 1.316 (est) |
| Soluble in: | |
| alcohol | |
| water, slightly | |
| water, 1.241e+004 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| CosIng: | cosmetic data |
| Cosmetic Uses: | not used anymore |
| EMD Millipore |
| For experimental / research use only. |
| Methyl Crotonate |
| Grau Aromatics |
| METHYL-CROTONATE NI, Kosher |
| Inoue Perfumery |
| METHYL CROTONATE |
| Jiangyin Healthway |
| Methyl Crotonate Natural98% |
| New functional food ingredients |
| Jiangyin Healthway |
| Methyl Crotonate |
| Kingchem Laboratories |
| METHYL CROTONATE Odor: Powerful and diffusive, sharp and green-fruity |
| Penta International |
| METHYL CROTONATE |
| Santa Cruz Biotechnology |
| For experimental / research use only. |
| Methyl Crotonate |
| Sigma-Aldrich |
| For experimental / research use only. |
| Methyl crotonate analytical standard |
| TCI AMERICA |
| For experimental / research use only. |
| Methyl Crotonate >98.0%(GC) |
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 11 - Highly flammable. R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 02 - Keep out of the reach of children. S 16 - Keep away from sources of ignition - No Smoking. 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 36/37/39 - Wear suitable clothing, 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. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 > 3200 mg/kg (MFRM, 1979) oral-mouse LD50 1600 mg/kg (MFRM, 1979) oral-mouse LD50 1600 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 865, 1979. oral-rat LD50 > 3200 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 865, 1979. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 5000 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 865, 1979. skin-guinea pig LD50 10 ml/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 865, 1979. | |
| Inhalation Toxicity: | |
| inhalation-rat LC > 19000 ppm/6H Food and Cosmetics Toxicology. Vol. 17, Pg. 865, 1979. | |
| Category: | |||
| flavoring agents | |||
| IFRA Critical Effect: | |||
| Dermal sensitization | |||
| View the IFRA Standard | |||
| Recommendation for methyl (E)-2-butenoate usage levels up to: | |||
| PROHIBITED: Should not be used as a fragrance ingredient. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.12 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 3900 (μg/person/day) | ||
| Threshold of Concern: | 1800 (μg/person/day) | ||
| Structure Class: | I | ||
| 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 (05.3): | - | - | |
| 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 | |
| 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) on a request from the Commission related to Flavouring Group Evaluation 5: Esters of 23 branched- and straight-chain aliphatic saturated primary alcohols and of one secondary alcohol, and 24 branched- and straight-chain unsaturated carboxylic acids from chemical groups 1, 2, and 5 View page or View pdf |
| 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 |
| Flavouring Group Evaluation 62 (FGE.62) Consideration of linear and branched-chain aliphatic unsaturated, unconjugated alcohols, aldehydes, acids, and related esters evaluated by JECFA (61st 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.05 (2005) and to straight- and branched-chain aliphatic unsaturated primary alcohols, aldehydes, carboxylic acids, and esters evaluated by EFSA in FGE.06 (2004) (Commission Regulation (EC) No 1565/2000 of 18 July 2000) 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 |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):623-43-8 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :638132 |
| National Institute of Allergy and Infectious Diseases:Data |
| SCCNFP:opinion |
| WISER:UN 3272 |
| WGK Germany:2 |
| methyl (E)-but-2-enoate |
| Chemidplus:0000623438 |
| RTECS:GQ5710000 for cas# 623-43-8 |
| methyl (E)-but-2-enoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 623-43-8 |
| Pubchem (cid): | 638132 |
| Pubchem (sid): | 134977110 |
| (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 |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | Search |
| Export Tariff Code: | 2916.19.5000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| None Found |
| None Found |
| trans- | but-2-enoic acid methyl ester |
| (2E)-2- | butenoic acid methyl ester |
| (E)-2- | butenoic acid methyl ester |
| trans-2- | butenoic acid methyl ester |
| 2- | butenoic acid, methyl ester, (2E)- |
| 2- | butenoic acid, methyl ester, (E)- |
| (E)- | crotonic acid methyl ester |
| crotonic acid, methyl ester, (E)- | |
| methyl (2E)-2-butenoate | |
| methyl (2E)-but-2-enoate | |
| methyl (E)-2-butenoate | |
| methyl (E)-but-2-enoate | |
| trans- | methyl crotonate |
| methyl E-crotonate | |
| methyl trans-2-butenoate | |
| methyl trans-butenoate | |
| methyl trans-crotonate | |
| methyl-(2E)-but-2-enoat | |
| trans- | methylcrotonate |
