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5-hexenoic acid, ethyl ester
Notes:
Used as a food additive [EAFUS]
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| CAS Number: | 54653-25-7 |  3D/inchi
|
| FDA UNII: | HK3B97IJ51 | |
| Nikkaji Web: | J1.449.361A | |
| XlogP3-AA: | 1.90 (est) | |
| Molecular Weight: | 142.19798000 | |
| Formula: | C8 H14 O2 | |
| NMR Predictor: | Predict (works with chrome 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: | 1273 ethyl 5-hexenoate |
| DG SANTE Food Flavourings: | 09.921 ethyl 5-hexenoate |
| FEMA Number: | 3976 ethyl 5-hexenoate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 54653-25-7 ; ETHYL 5-HEXENOATE |
Physical Properties:
| Appearance: | colorless clear liquid (est) |
| Assay: | 95.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.90200 to 0.91200 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.506 to 7.589 |
| Refractive Index: | 1.43000 to 1.43900 @ 20.00 °C. |
| Boiling Point: | 181.00 to 182.00 °C. @ 760.00 mm Hg |
| Acid Value: | 1.00 max. KOH/g |
| Vapor Pressure: | 1.501000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 137.00 °F. TCC ( 58.33 °C. ) |
| logP (o/w): | 2.399 (est) |
| Soluble in: | |
| alcohol | |
| water, 411.7 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
Organoleptic Properties:
| Odor Type: fruity | |
| fruity pineapple | |
| Odor Description: at 100.00 %. | fruity pineapple |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| Axsyn |
| For experimental / research use only. |
| Ethyl-5-hexenoate |
| BOC Sciences |
| For experimental / research use only. |
| Ethyl 5-hexenoate |
| Kingchem Laboratories |
| ETHYL 5 HEXENOATE
Odor: Fruity, pineapple |
| Matrix Scientific |
| For experimental / research use only. |
| Ethyl 5-hexenoate, 97% |
| Parchem |
| ethyl 5-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 | ||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| Recommendation for ethyl 5-hexenoate usage levels up to: | |||
| 3.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 3.40 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 4.00 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | ND (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: 20 | |||
| Click here to view publication 20 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 4.00000 | 8.00000 | |
| beverages(nonalcoholic): | 3.00000 | 5.00000 | |
| beverages(alcoholic): | 3.00000 | 5.00000 | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | 16.00000 | 30.00000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | 4.00000 | 6.00000 | |
| fruit ices: | 3.00000 | 5.00000 | |
| gelatins / puddings: | 4.00000 | 6.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | 4.00000 | 8.00000 | |
| 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: | 4.00000 | 6.00000 | |
| soups: | - | - | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
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 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 | |
| Flavouring Group Evaluation 62 Rev1 (FGE.62 Rev1): Consideration of of linear and branched-chain aliphatic unsaturated, unconjugated alcohols, aldehydes, acids, and related esters evaluated by JECFA (61st and 68th meeting) structurally related to branched- and straight-chain unsaturated carboxylic acids and esters of these with aliphatic saturated alcohols evaluated by EFSA in FGE.05Rev2 (2010) and to straight- and branched-chain aliphatic unsaturated primary alcohols, aldehydes, carboxylic acids, and esters evaluated by EFSA in FGE.06Rev1 (2008) 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 : | 6420258 |
| National Institute of Allergy and Infectious Diseases: | Data |
| ethyl hex-5-enoate | |
| Chemidplus: | 0054653257 |
References:
| ethyl hex-5-enoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 6420258 |
| Pubchem (sid): | 135356405 |
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 |
| CHEBI: | View |
| HMDB (The Human Metabolome Database): | HMDB32267 |
| FooDB: | FDB009390 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Potential Blenders and core components note
Potential Uses:
| fruit | FR |
Occurrence (nature, food, other): note
| pineapple fruit Search Trop Picture | |
| quince chinese quince fruit Search Trop Picture |
Synonyms:
| ethyl 5 hexenoate | |
| ethyl hex-5-enoate | |
| hex-5-enoic acid, ethyl ester | |
| 5- | hexenoic acid, ethyl ester |