| 2D: |  |
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| 3D: | |
| CAS Number: | 94-46-2 |
| ECHA EC Number: | 202-334-4 |
| FDA UNII: | 0AY72CK43K |
| CoE Number: | 562 |
| Category: | flavor and fragrance agents |
| IUPAC Name: | isoamyl benzoate |
| InChI : | InChI=1/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 |
| Std.InChI: | InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 |
| InChIKey : | MLLAPOCBLWUFAP-UHFFFAOYAK |
| Std.InChIKey: | MLLAPOCBLWUFAP-UHFFFAOYSA-N |
| SMILES : | CC(C)CCOC(=O)C1=CC=CC=C1 |
| MDL: | MFCD00026515 |
| Molar Refractivity : | 56.51 ± 0.3 cm3 (est) |
| Parachor : | 468.6 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.495 ± 0.02 (est) |
| Surface Tension : | 34.2 ± 3.0 dyne/cm (est) |
| Density : | 0.992 ± 0.06 g/cm3 (est) |
| Polarizability : | 22.40 ± 0.5 10-24cm3 (est) |
| Fragrance Demo Formulas | |
| 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: | 857 isoamyl benzoate |
| DG SANTE Food Flavourings: | 09.755 isopentyl benzoate |
| FEMA Number: | 2058 isoamyl benzoate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 94-46-2 ; ISOAMYL 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. | |
| Appearance: | colorless to pale yellow clear oily liquid (est) |
| Assay: | 98.00 to 100.00 sum of isomers |
| Food Chemicals Codex Listed: | Yes |
| Specific Gravity: | 0.98600 to 0.99200 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 8.205 to 8.254 |
| Refractive Index: | 1.49200 to 1.49500 @ 20.00 °C. |
| Boiling Point: | 261.00 to 262.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 165.00 to 166.00 °C. @ 50.00 mm Hg |
| Acid Value: | 1.00 max. KOH/g |
| Vapor Pressure: | 0.026000 mmHg @ 20.00 °C. |
| Flash Point: | > 230.00 °F. TCC ( > 110.00 °C. ) |
| logP (o/w): | 4.150 |
| Soluble in: | |
| alcohol | |
| water, 13.68 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| Similar Items:note | |
| amyl benzoate | |
| CosIng: | cosmetic data |
| Cosmetic Uses: | perfuming agents |
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| None - None found. | |
| S 02 - Keep out of the reach of children. S 24/25 - Avoid contact with skin and eyes. S 36 - Wear suitable protective clothing. | |
| 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. | |
| Human Experience: | |
| 6 % solution: no irritation or sensitization. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 6330 mg/kg (Weir & Wong, 1971b) oral-rat LD50 6330 mg/kg Food and Cosmetics Toxicology. Vol. 11, Pg. 495, 1973. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 5000 mg/kg Food and Cosmetics Toxicology. Vol. 11, Pg. 495, 1973. | |
| Inhalation Toxicity: | |
| Not determined | |
| 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 | |||
| 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": | |||
| 6.0000 % Recommendation. | |||
| Recommendation for isoamyl benzoate usage levels up to: | |||
| 6.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 96.00 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 33.00 (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: | - | 7.40000 | |
| beverages(nonalcoholic): | - | 3.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | 200.00000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 2.50000 | |
| fruit ices: | - | 2.50000 | |
| gelatins / puddings: | - | 4.60000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 3.50000 | |
| 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: | - | 4.60000 | |
| soups: | - | - | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
| 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 52 (FGE.52): Consideration of hydroxy- and alkoxy-substituted 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) (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) 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 |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):94-46-2 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :7193 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:2 |
| 3-methylbutyl benzoate |
| Chemidplus:0000094462 |
| RTECS:DH3078000 for cas# 94-46-2 |
| 3-methylbutyl benzoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 94-46-2 |
| Pubchem (cid): | 7193 |
| Pubchem (sid): | 134971134 |
| Pherobase: | View |
| (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 |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | HMDB33380 |
| FooDB: | FDB011410 |
| Export Tariff Code: | 2915.13.0000 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| FR | almond |
| FR | amber |
| FR | ambergris |
| FR | apple |
| FR | apricot |
| FR | balsam |
| FR | banana |
| FR | cherry |
| FL | chocolate cocoa |
| FR | clover |
| FR | cranberry |
| FR | fern |
| fixer | |
| FR | gooseberry |
| FR | hay new mown hay |
| FR | mulberry |
| FL | nut |
| FR | orchid |
| FR | oriental |
| FR | peach |
| FR | plum |
| FL | plum greengage plum |
| FR | powder |
| FR | prune |
| FR | quince |
| FR | saffron |
| softener | |
| FR | sweet pea |
| FR | tangerine |
| FR | tobacco |
| FR | tonka bean |
| FL | tropical |
| beer Search PMC Picture | |
| buckthorn sea buckthorn Search Trop Picture | |
| champaca concrete @ 0.05% Data GC Search Trop Picture | |
| cherimoya Search Trop Picture | |
| cherry sweet cherry Search Trop Picture | |
| cocoa Search Trop Picture | |
| papaya fruit Search Trop Picture | |
| quince fruit Search Trop Picture | |
| vinegar Search PMC Picture |
| iso | amyl benzoate 1-peak |
| iso | amyl benzoate 2-peak |
| iso | amyl benzoate natural |
| iso | amylbenzoate |
| benzoato isoamile | |
| benzoic acid 1-(3-methyl) butyl ester | |
| benzoic acid 3-methyl-butyl ester | |
| benzoic acid isoamyl ester | |
| benzoic acid isopentyl ester | |
| benzoic acid, 1-(3-methyl)butyl ester | |
| benzoic acid, 3-methylbutyl ester | |
| benzoic acid, isopentyl ester | |
| 1- | butanol, 3-methyl-, benzoate |
| 3- | methyl butyl benzoate |
| 3- | methyl-1-butanol benzoate |
| 3- | methyl-1-butyl benzoate |
| 1-(3- | methyl) butyl benzoate |
| 3- | methylbutyl benzoate |
| iso | pentyl alcohol benzoate |
| iso | pentyl alcohol, benzoate |
| iso | pentyl benzoate |
| None found yet. Try the PubMed Search. |
