| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 53398-85-9 |
| ECHA EC Number: | 258-517-4 |
| FDA UNII: | N181NM2UXZ |
| CoE Number: | 2345 |
| Category: | flavor and fragrance agents |
| IUPAC Name: | (Z)-3-hexen-1-yl 2-methyl butyrate |
| InChI : | InChI=1/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6- |
| Std.InChI: | InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6- |
| InChIKey : | JKKGTSUICJWEKB-SREVYHEPBS |
| Std.InChIKey: | JKKGTSUICJWEKB-SREVYHEPSA-N |
| SMILES : | CC/C=C\CCOC(=O)C(C)CC |
| MDL: | MFCD00036530 |
| Molar Refractivity : | 54.80 ± 0.3 cm3 (est) |
| Parachor : | 479.1 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.440 ± 0.02 (est) |
| Surface Tension : | 28.3 ± 3.0 dyne/cm (est) |
| Density : | 0.887 ± 0.06 g/cm3 (est) |
| Polarizability : | 21.72 ± 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 |
| DG SANTE Food Flavourings: | 09.854 cis-3-hexenyl 2-methylbutanoate |
| FEMA Number: | 3497 cis-3-hexenyl 2-methylbutanoate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| Appearance: | colorless clear liquid (est) |
| Assay: | 95.00 to 100.00 sum of isomers |
| Food Chemicals Codex Listed: | Yes |
| Specific Gravity: | 0.87600 to 0.88200 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.289 to 7.339 |
| Refractive Index: | 1.42800 to 1.43400 @ 20.00 °C. |
| Boiling Point: | 95.00 °C. @ 30.00 mm Hg |
| Boiling Point: | 212.00 °C. @ 760.00 mm Hg |
| Acid Value: | 2.00 max. KOH/g |
| Vapor Pressure: | 0.061000 mmHg @ 25.00 °C. (est) |
| Vapor Density: | 6.3 ( Air = 1 ) |
| Flash Point: | 182.00 °F. TCC ( 83.33 °C. ) |
| logP (o/w): | 3.826 (est) |
| Shelf Life: | 18.00 month(s) or longer if stored properly. |
| Storage: | store in cool, dry place in tightly sealed containers, protected from heat and light. |
| Soluble in: | |
| alcohol | |
| fixed oils | |
| water, 19.61 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| Similar Items:note | |
| isoamyl 2-methyl butyrate | |
| amyl 2-methyl butyrate | |
| benzyl 2-methyl butyrate | |
| bornyl 2-methyl butyrate | |
| butyl 2-methyl butyrate | |
| isobutyl 2-methyl butyrate | |
| citronellyl 2-methyl butyrate | |
| ethyl 2-hydroxy-2-methyl butyrate | |
| (±)-ethyl 3-acetoxy-2-methyl butyrate | |
| (±)-ethyl 3-hydroxy-2-methyl butyrate | |
| ethyl 2-methyl butyrate | |
| furfuryl 2-methyl butyrate | |
| geranyl 2-methyl butyrate | |
| heptyl 2-methyl butyrate | |
| (E)-2-hexen-1-yl 2-methyl butyrate | |
| 3-hexen-1-yl 2-methyl butyrate | |
| hexyl 2-methyl butyrate | |
| methyl 3-acetoxy-2-methyl butyrate | |
| 2-methyl butyl 2-methyl butyrate | |
| methyl 2-methyl butyrate | |
| octyl 2-methyl butyrate | |
| propyl 2-methyl butyrate | |
| isopropyl 2-methyl butyrate | |
| propylene glycol di-2-methyl butyrate | |
| propylene glycol mono-2-methyl butyrate | |
| 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 36 - Wear suitable protective clothing. | |
| 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 > 5000 mg/kg | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 5000 mg/kg | |
| Inhalation Toxicity: | |
| Not determined | |
| Category: | |||
| flavor and fragrance agents | |||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| Recommendation for (Z)-3-hexen-1-yl 2-methyl butyrate usage levels up to: | |||
| 3.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 1.20 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 6000 (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: 10 | |||
| Click here to view publication 10 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 37.00000 | |
| beverages(nonalcoholic): | - | 14.00000 | |
| beverages(alcoholic): | - | 7.00000 | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | 0.57000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | 28.70000 | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 16.00000 | |
| fruit ices: | - | 16.00000 | |
| gelatins / puddings: | - | 14.70000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | - | |
| 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): | 9.30000 | 16.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | - | - | |
| Edible ices, including sherbet and sorbet (03.0): | - | - | |
| Processed fruit (04.1): | - | - | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - | |
| Confectionery (05.0): | 14.00000 | 28.70000 | |
| Chewing gum (05.3): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | - | - | |
| Bakery wares (07.0): | 22.70000 | 37.00000 | |
| 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): | - | - | |
| Foodstuffs intended for particular nutritional uses (13.0): | - | - | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 7.75000 | 14.00000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 3.50000 | 7.00000 | |
| 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): | - | - | |
| 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): |
| Scientific Opinion on Flavouring Group Evaluation 06, Revision 4 (FGE.06Rev4): Straight- and branched-chain aliphatic unsaturated primary alcohols, aldehydes, carboxylic acids and esters from chemical groups 1, 3 and 4 View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):53398-85-9 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :5365069 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 3077 |
| WGK Germany:2 |
| [(Z)-hex-3-enyl] 2-methylbutanoate |
| Chemidplus:0053398859 |
| [(Z)-hex-3-enyl] 2-methylbutanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 53398-85-9 |
| Pubchem (cid): | 5365069 |
| Pubchem (sid): | 135017312 |
| Flavornet: | 53398-85-9 |
| (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 |
| HMDB (The Human Metabolome Database): | HMDB38277 |
| FooDB: | FDB017575 |
| Export Tariff Code: | 2915.60.5000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| apricot fruit Search Trop Picture | |
| feyoa - less than 0.01 mg/kg Search PMC Picture | |
| guava fruit - less than 0.01 mg/kg Search Trop Picture | |
| plum fruit Search Trop Picture | |
| spearmint oil scotch Search Trop Picture | |
| tea - 0.1 mg/kg Search Trop Picture | |
| tea black tea Search Trop Picture | |
| tea green tea Search Trop Picture |
| butanoic acid, 2-methyl-, (3Z)-3-hexen-1-yl ester | |
| butanoic acid, 2-methyl-, (3Z)-3-hexenyl ester | |
| butanoic acid, 2-methyl-, 3-hexenyl ester, (Z)- | |
| butyric acid, 2-methyl-, (Z)-hex-3-enyl ester | |
| (3Z)- | hex-3-en-1-yl 2-methylbutanoate |
| (Z)- | hex-3-enyl 2-methyl butyrate |
| (Z)- | hex-3-enyl 2-methylbutyrate |
| [(Z)- | hex-3-enyl] 2-methylbutanoate |
| (Z)-3- | hexen-1-yl 2-methyl butanoate |
| cis-3- | hexen-1-yl 2-methyl butanoate |
| (Z)-3- | hexen-1-yl 2-methyl butyrate |
| cis-3- | hexen-1-yl 2-methyl butyrate |
| (Z)-3- | hexen-1-yl 2-methylbutanoate |
| cis-3- | hexen-1-yl 2-methylbutanoate |
| (Z)-3- | hexen-1-yl 2-methylbutyrate |
| cis-3- | hexen-1-yl 2-methylbutyrate |
| (Z)-3- | hexen-1-yl-2-methyl butyrate |
| cis-3- | hexen-1-yl-2-methyl butyrate |
| C3 ; | hexenyl 2 methyl butyrate |
| cis-3- | hexenyl 2 methyl butyrate |
| (Z)-3- | hexenyl 2-methyl butyrate |
| cis-3- | hexenyl 2-methyl butyrate |
| cis-3- | hexenyl 2-methyl butyrate (natural) |
| cis-3- | hexenyl 2-methyl butyrate FCC |
| cis-3- | hexenyl 2-methyl butyrate natural |
| (Z)-3- | hexenyl 2-methylbutanoate |
| cis-3- | hexenyl 2-methylbutanoate |
| (Z)-3- | hexenyl 2-methylbutyrate |
| cis-3- | hexenyl 2-methylbutyrate |
| cis-3- | hexenyl 2-methylbutyrate FCC |
| cis-3- | hexenyl 2-methylbutyrate nat |
| cis-3- | hexenyl alpha methyl butyrate |
| cis-3- | hexenyl alpha methyl butyrate FCC, no antioxidant |
| hexenyl cis-3 2-methylbutyrate | |
| hexenyl cis-3 methyl-2 butyrate natural | |
| cis-3- | hexenyl-2-methyl butyrate |
| cis-3- | hexenyl-2-methyl butyrate natural |
| cis-3- | hexenyl-2-methylbutanoate |
| 2- | methyl butanoic acid (3Z)-3-hexen-1-yl ester |
| (Z)-2- | methyl butanoic acid 3-hexen-1-yl ester |
| 2- | methylbutyric acid cis-3-hexen-1-yl ester |
| None found yet. Try the PubMed Search. |
