Articles:
| None found yet. Try the PubMed Search. |
methyl cis-3-hexenoate
Notes:
Used as a food additive [EAFUS]
| CAS Number: | 13894-62-7 |  3D/inchi
|
| FDA UNII: | 3737693N1Q | |
| Nikkaji Web: | J126.492C | |
| XlogP3-AA: | 1.50 (est) | |
| Molecular Weight: | 128.17104000 | |
| Formula: | C7 H12 O2 | |
| NMR Predictor: | Predict (works with chrome, Edge 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: | 1624 methyl (Z)-3-hexenoate |
| DG SANTE Food Flavourings: | 09.937 methyl (3Z)-hexenoate |
| FEMA Number: | 4164 methyl cis-3-hexenoate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 13894-62-7 ; METHYL CIS-3-HEXENOATE |
Physical Properties:
| Appearance: | colorless clear liquid (est) |
| Assay: | 95.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.91400 to 0.92400 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.605 to 7.689 |
| Refractive Index: | 1.42200 to 1.43000 @ 20.00 °C. |
| Boiling Point: | 145.00 to 146.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 85.00 °C. @ 80.00 mm Hg |
| Vapor Pressure: | 4.782000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 139.00 °F. TCC ( 59.44 °C. ) |
| logP (o/w): | 2.059 (est) |
| Soluble in: | |
| alcohol | |
| water, slightly | |
| water, 1439 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
Organoleptic Properties:
| Odor Type: fruity | |
| fruity | |
| Odor Description: | fruity floral |
| Flavor Type: fruity | |
| fruity | |
| Taste Description: | fruity |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| Axsyn |
| For experimental / research use only. |
| 3-Hexenoic acid, methylester, (3Z)- |
| Parchem |
| methyl (Z)-3-hexenoate |
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 | ||
| RIFM Fragrance Material Safety Assessment: Search | |||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| Recommendation for methyl (Z)-3-hexenoate usage levels up to: | |||
| 0.6000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 120.00 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 800 (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: 22 | |||
| Click here to view publication 22 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 5.00000 | 20.00000 | |
| beverages(nonalcoholic): | 2.00000 | 10.00000 | |
| beverages(alcoholic): | 5.00000 | 20.00000 | |
| breakfast cereal: | 2.00000 | 10.00000 | |
| cheese: | - | - | |
| chewing gum: | 5.00000 | 25.00000 | |
| condiments / relishes: | 2.00000 | 20.00000 | |
| confectionery froastings: | 5.00000 | 25.00000 | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | 5.00000 | 20.00000 | |
| fruit ices: | 5.00000 | 20.00000 | |
| gelatins / puddings: | 5.00000 | 20.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | 10.00000 | 40.00000 | |
| imitation dairy: | 2.00000 | 10.00000 | |
| instant coffee / tea: | 2.00000 | 10.00000 | |
| jams / jellies: | 5.00000 | 25.00000 | |
| meat products: | - | - | |
| milk products: | - | - | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | 1.00000 | 10.00000 | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | 25.00000 | 100.00000 | |
| snack foods: | - | - | |
| soft candy: | 10.00000 | 40.00000 | |
| soups: | - | - | |
| sugar substitutes: | - | - | |
| sweet sauces: | 2.00000 | 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): | 0.02000 | 0.40000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 0.02000 | 0.40000 | |
| Edible ices, including sherbet and sorbet (03.0): | 0.20000 | 4.00000 | |
| Processed fruit (04.1): | 0.02000 | 0.40000 | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | 0.02000 | 0.40000 | |
| Confectionery (05.0): | 2.00000 | 40.00000 | |
| Chewing gum (05.0): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 0.40000 | 8.00000 | |
| Bakery wares (07.0): | 0.20000 | 4.00000 | |
| Meat and meat products, including poultry and game (08.0): | 0.02000 | 0.40000 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | 0.02000 | 0.40000 | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 0.02000 | 0.40000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | - | - | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 2.00000 | 40.00000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 2.00000 | 40.00000 | |
| Ready-to-eat savouries (15.0): | 0.02000 | 0.40000 | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | 0.02000 | 0.40000 | |
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 6, Revision 1 (FGE.06Rev1) - 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 06, Revision 2 (FGE.06Rev2): Straight- and branched-chain aliphatic unsaturated primary alcohols, aldehydes, carboxylic acids, and esters from chemical groups 1 and 4 View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 06, Revision 3 (FGE.06Rev3): Straight- and branched-chain aliphatic unsaturated primary alcohols, aldehydes, carboxylic acids, and esters from chemical groups 1 and 4 View page or View pdf | |
| 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 ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 5362819 |
| National Institute of Allergy and Infectious Diseases: | Data |
| methyl (Z)-hex-3-enoate | |
| Chemidplus: | 0013894627 |
References:
| methyl (Z)-hex-3-enoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 5362819 |
| Pubchem (sid): | 135319431 |
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): | HMDB31504 |
| FooDB: | FDB017567 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Potential Blenders and core components note
Potential Uses:
| hibiscus | FR | |
| passion blossom | FR |
Occurrence (nature, food, other): note
| champaca concrete @ trace% Data GC Search Trop Picture | |
| guava fruit - up to 0.25 mg/kg Search Trop Picture | |
| lulo fruit Search Trop Picture | |
| pineapple fruit Search Trop Picture |
Synonyms:
| (Z)-3- | hexenoic acid methyl ester |
| 3- | hexenoic acid, methyl ester, (3Z)- |
| 3- | hexenoic acid, methyl ester, (Z)- |
| methyl (3Z)-hex-3-enoate | |
| methyl (3Z)-hexenoate | |
| methyl (Z)-hex-3-enoate | |
| methyl cis-3-hexenoate |