Articles:
| None found yet. Try the PubMed Search. |
Notes:
Used in perfumery and food flavouring. Present in banana, sweet cherry, papaya, beer, cider and cocoa
| Fragrance Demo Formulas | ||
| Name: | 2-methylpropyl benzoate | |
| CAS Number: | 120-50-3 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 204-401-3 | |
| FDA UNII: | KQ6XZ9WJII | |
| Nikkaji Web: | J46.183K | |
| Beilstein Number: | 2045961 | |
| MDL: | MFCD00048344 | |
| FEMA Number: | 2185 | |
| CoE Number: | 567 | |
| XlogP3: | 3.60 (est) | |
| Molecular Weight: | 178.23098000 | |
| Formula: | C11 H14 O2 | |
| BioActivity Summary: | listing | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
Category: cosmetic, 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: | 856 isobutyl benzoate |
| Flavis Number: | 09.757 (Old) |
| DG SANTE Food Flavourings: | 09.757 isobutyl benzoate |
| FEMA Number: | 2185 isobutyl benzoate |
| FDA Mainterm: | ISOBUTYL BENZOATE |
| 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 clear oily liquid (est) |
| Assay: | 98.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.99400 to 0.99700 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 8.271 to 8.296 |
| Refractive Index: | 1.49300 to 1.49600 @ 20.00 °C. |
| Boiling Point: | 238.00 to 240.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 124.00 to 125.00 °C. @ 20.00 mm Hg |
| Acid Value: | 1.00 max. KOH/g |
| Vapor Pressure: | 0.037000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 205.00 °F. TCC ( 96.11 °C. ) |
| logP (o/w): | 3.230 |
| Shelf Life: | 24.00 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 | |
| water, 98.34 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
Organoleptic Properties:
| Odor Type: | balsamic |
| Odor Strength: | medium |
| Odor Description: at 100.00 %. | sweet fruity musty powdery balsam |
| Substantivity: | 16 Hour(s) |
Cosmetic Information:
| CosIng: | cosmetic data |
| Cosmetic Uses: |
perfuming agents preservatives solvents |
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: | 2 % solution: no irritation or sensitization. |
| Oral/Parenteral Toxicity: | |
|
gavage-rat LD50 [sex: M,F] 3685 mg/kg (Levenstein, 1973e) oral-rat LD50 5600 mg/kg Toksikologicheskii Vestnik. Vol. (4), Pg. 40, 1994. oral-mouse LD50 4800 mg/kg Toksikologicheskii Vestnik. Vol. (4), Pg. 40, 1994. | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in Use Information:
| Category: | cosmetic, flavor and fragrance agents | ||
| limits in the finished product for - "leave on the skin contact": | |||
| 0.5000 % Recommendation. | |||
| limits in the finished product for - "wash off the skin contact": | |||
| 0.5000 % Recommendation. | |||
| limits in the finished product for - "no skin contact": | |||
| 8.0000 % Recommendation. | |||
| Recommendation for isobutyl benzoate usage levels up to: | |||
| 8.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.37 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 1.00 (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: | 10.00000 | 23.00000 | |
| beverages(nonalcoholic): | 2.00000 | 9.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 7.90000 | |
| fruit ices: | - | 7.90000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 12.00000 | |
| 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: | - | - | |
| soups: | - | - | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
Safety References:
| Flavor & Extract Manufacturers Association (FEMA) reference(s): | |
| The FEMA GRAS assessment of benzyl 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) on a request from the Commission related to Flavouring Group Evaluation 20 (FGE.20): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids, and related esters from chemical group 23 View page or View pdf | |
| Flavouring Group Evaluation 54 (FGE.54)[1] - Consideration of benzyl derivatives evaluated by JECFA (57th meeting) structurally related to benzyl alcohols, benzaldehydes, a related acetal, benzoic acids and related esters evaluated by EFSA in FGE.20 (2005) - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food View page or View pdf | |
| Flavouring Group Evaluation 20, Revision 1 (FGE.20Rev1): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids and related esters from chemical group 23 View page or View pdf | |
| Flavouring Group Evaluation 54, Revision 1 (FGE.54Rev1): Consideration of benzyl derivatives evaluated by JECFA (57th meeting) structurally related to benzyl alcohols, benzaldehydes, a related acetal, benzoic acids and related esters evaluated by EFSA in FGE.20Rev1 (2009) View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 20, Revision 2 (FGE.20Rev2): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids, and related esters from chemical groups 23 and 30 View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 20, Revision 3(FGE.20Rev3): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids, and related esters from chemical groups 23 and 30 View page or View pdf | |
| EPI System: | View |
| Toxicology Citations: | Search |
| EPA Substance Registry Services (TSCA): | 120-50-3 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 61048 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WGK Germany: | 2 |
| 2-methylpropyl benzoate | |
| Chemidplus: | 0000120503 |
| RTECS: | DH4185000 for cas# 120-50-3 |
References:
| 2-methylpropyl benzoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 120-50-3 |
| Pubchem (cid): | 61048 |
| Pubchem (sid): | 135018858 |
| Pherobase: | View |
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 |
| CHEBI: | View |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | HMDB40583 |
| FooDB: | FDB020365 |
| Export Tariff Code: | 2916.31.1190 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Potential Blenders and core components note
Potential Uses:
| acacia | FR | |
| amber | FR | |
| ambrosia | FR | |
| banana | FR | |
| caraway seed | FL/FR | |
| carnation | FR | |
| cherry | FR | |
| clover | FR | |
| eglantine | FR | |
| exotic | ||
| fern | FR | |
| fixer | ||
| floral | FR | |
| foliage | FR | |
| geranium | FR | |
| incense | FR | |
| jasmin | FR | |
| lily tiger lily | FR | |
| lotus | FR | |
| nut | FL | |
| orange blossom | FR | |
| orchid | FR | |
| pineapple | FR | |
| plum | FR | |
| prune | FR | |
| rose | FR | |
| sweet pea | FR | |
| tropical | FL | |
| tuberose | FR |
Occurrence (nature, food, other): note
| banana fruit Search Trop Picture | |
| cassie absolute @ 0.04% Data GC Search Trop Picture | |
| cherry Search PMC Picture | |
| cider Search PMC Picture | |
| cocoa Search Trop Picture | |
| papaya fruit Search Trop Picture |
Synonyms:
| benzoic acid 2-methyl propyl ester | |
| benzoic acid isobutyl ester | |
| benzoic acid, 2-methylpropyl ester | |
| benzoic acid, isobutyl ester | |
| iso | butyl benzenecarboxylate |
| iso | butyl benzoate natural |
| iso- | butyl-benzoate |
| 2- | methyl propyl benzoate |
| 2- | methylpropyl benzoate |
| 2- | methylpropyl-benzoate |