Articles:
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Notes:
Blender and fixer. Flavouring ingredient
| Name: | 2-methylpropyl 3-phenylprop-2-enoate | |
| CAS Number: | 122-67-8 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 204-564-0 | |
| FDA UNII: | 4NCI0MR7KP | |
| MDL: | MFCD00038289 | |
| FEMA Number: | 2193 | |
| CoE Number: | 327 | |
| XlogP3: | 4.00 (est) | |
| Molecular Weight: | 204.26892000 | |
| Formula: | C13 H16 O2 | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| Name: | 2-methylpropyl (E)-3-phenylprop-2-enoate | |
| CAS Number: | 122-67-8 (E) |  3D/inchi
|
| XlogP3: | 4.00 (est) | |
| Molecular Weight: | 204.26892000 | |
| Formula: | C13 H16 O2 | |
| BioActivity Summary: | listing | |
| 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: | 664 isobutyl cinnamate |
| Flavis Number: | 09.734 (Old) |
| DG SANTE Food Flavourings: | 09.734 isobutyl cinnamate |
| FEMA Number: | 2193 isobutyl cinnamate |
| FDA Mainterm: | ISOBUTYL CINNAMATE |
| FDA Regulation: | |
| FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION Subpart F--Flavoring Agents and Related Substances Sec. 172.515 Synthetic flavoring substances and adjuvants. | |
Physical Properties:
| Appearance: | colorless to pale yellow clear liquid (est) |
| Assay: | 97.00 to 100.00 % |
| Food Chemicals Codex Listed: | Yes |
| Specific Gravity: | 1.00100 to 1.00400 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 8.329 to 8.354 |
| Refractive Index: | 1.53500 to 1.54100 @ 20.00 °C. |
| Boiling Point: | 287.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 145.00 °C. @ 13.00 mm Hg |
| Acid Value: | 1.00 max. KOH/g |
| Vapor Pressure: | 0.002000 mmHg @ 20.00 °C. |
| Flash Point: | > 230.00 °F. TCC ( > 110.00 °C. ) |
| logP (o/w): | 3.830 (est) |
| Shelf Life: | 12.00 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, 25.75 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| Similar Items: note | |
| allyl cinnamate | |
| amyl cinnamate | |
| isoamyl cinnamate | |
| benzyl cinnamate | |
| butyl cinnamate | |
| cinnamyl cinnamate | |
| citronellyl cinnamate | |
| cyclohexyl cinnamate | |
| ethyl alpha-acetyl cinnamate | |
| ethyl cinnamate | |
| heptyl cinnamate | |
| (Z)-3-hexen-1-yl cinnamate | |
| hexyl cinnamate | |
| linalyl cinnamate | |
| methyl cinnamate | |
| octyl cinnamate | |
| phenethyl cinnamate | |
| 3-phenyl propyl cinnamate | |
| propyl cinnamate | |
| isopropyl cinnamate | |
| terpinyl cinnamate | |
| tetrahydrofurfuryl cinnamate | |
Organoleptic Properties:
| Odor Type: | balsamic |
| Odor Strength: | medium |
| Odor Description: at 100.00 %. | sweet balsam fruity like labdanum |
| Substantivity: | 168 Hour(s) |
Cosmetic Information:
| CosIng: | cosmetic data |
| Cosmetic Uses: |
perfuming agents |
Safety Information:
| Most important hazard(s): | |
| Xi - Irritant | |
|
R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 02 - Keep out of the reach of children. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36 - Wear suitable protective clothing. | |
| Human Experience: | 8 % solution: no irritation or sensitization. |
| Oral/Parenteral Toxicity: | |
|
oral-rat LD50 > 5000 mg/kg One group of 10 animals received 5000 mg/kg, mortality 2/10, only summary available. (Levenstein, 1975g) | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in Use Information:
| Category: | flavor and fragrance agents | ||
| maximum skin levels for fine fragrances: | |||
| 0.1000 % and are based on the assumption that the fragrance mixture is used at 20% in a consumer product (IFRA Use Level Survey). (IFRA, 2001) | |||
| Recommendation for isobutyl cinnamate usage levels up to: | |||
| 4.0000 % in the fragrance concentrate. | |||
| use level in formulae for use in cosmetics: | |||
| 0.5000 % | |||
| Dermal Systemic Exposure in Cosmetic Products: | |||
| 0.0125 mg/kg/day (IFRA, 2001) | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 1.20 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 3.00 (μg/capita/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: 3 | |||
| Click here to view publication 3 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 5.40000 | |
| beverages(nonalcoholic): | - | 1.30000 | |
| beverages(alcoholic): | - | 2.00000 | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 3.40000 | |
| fruit ices: | - | 3.40000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 5.40000 | |
| 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:
| Flavor & Extract Manufacturers Association (FEMA) reference(s): | |
| The FEMA GRAS assessment of cinnamyl derivatives used as flavor ingredients.View pdf | |
| 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) related to Flavouring Group Evaluation 15 (FGE.15): Aryl-substituted saturated and unsaturated primary alcohol/aldehyde/acid/ester derivatives from chemical group 22 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) View page or View pdf | |
| Flavouring Group Evaluation 15, Revision 1 (FGE.15Rev1) - Aryl-substituted saturated and unsaturated primary alcohol/aldehyde/acid/ester derivatives from chemical group 22 - 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 68 (FGE.68): Consideration of cinnamyl alcohol and related flavouring agents evaluated by JECFA (55th meeting) evaluated by EFSA in FGE.15Rev1 (2008) View page or View pdf | |
| EPI System: | View |
| EPA Substance Registry Services (TSCA): | 122-67-8 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 31223 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WGK Germany: | 2 |
| 2-methylpropyl 3-phenylprop-2-enoate | |
| Chemidplus: | 0000122678 |
| RTECS: | GD9550000 for cas# 122-67-8 |
| 2-methylpropyl (E)-3-phenylprop-2-enoate | |
References:
| 2-methylpropyl 3-phenylprop-2-enoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 122-67-8 |
| Pubchem (cid): | 31223 |
| Pubchem (sid): | 134974046 |
| Pherobase: | View |
| 2-methylpropyl (E)-3-phenylprop-2-enoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 122-67-8 |
| Pubchem (cid): | 778574 |
| Pubchem (sid): | 173257 |
Other Information:
| (IUPAC): | Atomic Weights of the Elements 2009 |
| (IUPAC): | Atomic Weights of the Elements 2009 (pdf) |
| Videos: | The Periodic Table of Videos |
| tgsc: | Atomic Weights use for this web site |
| (IUPAC): | Periodic Table of the Elements |
| FDA Everything Added to Food in the United States (EAFUS): | View |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | HMDB37703 |
| FooDB: | FDB016831 |
| Export Tariff Code: | 2916.12.6000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Potential Blenders and core components note
Potential Uses:
| amber | FR | |
| balsam | FR | |
| cherry | FR | |
| chocolate cocoa | FL | |
| chypre | FR | |
| clover | FR | |
| currant | FR | |
| fern | FR | |
| fresh outdoors | FR | |
| grape | FR | |
| heather | FR | |
| herbal | FR | |
| honey | FR | |
| kumquat | FR | |
| labdanum | FR | |
| moss | FR | |
| orchid | FR | |
| oriental | FR | |
| peach | FR | |
| plum | FR | |
| raspberry | FR | |
| strawberry | FR | |
| tobacco | FR | |
| tweed | ||
| vanilla | FR | |
| woody | FR |
Occurrence (nature, food, other): note
| kumquat peel oil Search Trop Picture |
Synonyms:
| iso | butyl 3-phenyl propenoate |
| iso | butyl 3-phenylacrylate |
| iso | butyl beta-phenyl acrylate |
| iso | butyl cinnamate FCC |
| cinnamic acid isobutyl ester | |
| labdanol | |
| 2- | methyl propyl 3-phenyl propenoate |
| 2- | methyl propyl 3-phenyl-2-propenoate |
| 2- | methyl propyl beta-phenyl acrylate |
| 2- | methyl propyl cinnamate |
| 2- | methylpropyl 3-phenylprop-2-enoate |
| 3- | phenyl-2-propenoic acid 2-methyl propyl ester |
| 2- | propenoic acid, 3-phenyl-, 2-methylpropyl ester |