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propanoic acid, 2-methyl-, 3-hepten-1-yl ester
Notes:
Used as a food additive [EAFUS]
| CAS Number: | 67801-45-0 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 267-166-6 | |
| Nikkaji Web: | J1.544.097J | |
| CoE Number: | 10663 | |
| XlogP3-AA: | 3.50 (est) | |
| Molecular Weight: | 184.27880000 | |
| Formula: | C11 H20 O2 | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| EFSA/JECFA Comments: | CASrn to be introduced in the Register: 207801-32-9. JECFA evaluated trans-3-heptenyl 2-methyl propanoate (CASrn 67801-45-0 which corresponds to the (S)-enantiomer). | |
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 |
| FEMA Number: | 3494 trans-3-heptenyl 2-methylpropanoate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
Physical Properties:
| Appearance: | colorless clear liquid (est) |
| Assay: | 95.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.88100 to 0.88600 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.331 to 7.372 |
| Refractive Index: | 1.42900 to 1.43000 @ 20.00 °C. |
| Boiling Point: | 85.00 to 90.00 °C. @ 3.00 mm Hg |
| Vapor Pressure: | 0.061000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 175.00 °F. TCC ( 79.50 °C. ) (est) |
| logP (o/w): | 3.826 (est) |
| Soluble in: | |
| alcohol | |
| water, 19.61 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
Organoleptic Properties:
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| CosIng: | cosmetic data |
| Cosmetic Uses: |
perfuming agents |
Suppliers:
| Axsyn |
| For experimental / research use only. |
| Propanoic acid,2-methyl-, 3-hepten-1-yl ester |
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 | |||
| 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: | - | 2.00000 | |
| beverages(nonalcoholic): | - | 2.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | 5.00000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 2.00000 | |
| fruit ices: | - | 2.00000 | |
| gelatins / puddings: | - | 2.00000 | |
| 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: | - | - | |
Safety References:
| EPI System: | View |
| AIDS Citations: | Search |
| Cancer Citations: | Search |
| Toxicology Citations: | Search |
| EPA Substance Registry Services (TSCA): | 67801-45-0 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 6437137 |
| National Institute of Allergy and Infectious Diseases: | Data |
| hept-3-en-1-yl 2-methylpropanoate | |
| Chemidplus: | 0067801450 |
References:
| hept-3-en-1-yl 2-methylpropanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 67801-45-0 |
| Pubchem (cid): | 6437137 |
| Pubchem (sid): | 135063861 |
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 |
| HMDB (The Human Metabolome Database): | HMDB32308 |
| FooDB: | FDB009554 |
| ChemSpider: | View |
Potential Blenders and core components note
| None Found | ||
Potential Uses:
| None Found |
Occurrence (nature, food, other): note
| not found in nature |
Synonyms:
| hept-3-en-1-yl 2-methylpropanoate | |
| hept-3-enyl 2-methyl propanoate | |
| hept-3-enyl isobutyrate | |
| 3- | hepten-1-yl isobutyrate |
| propanoic acid, 2-methyl-, 3-hepten-1-yl ester |