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hexyl benzoate
General Material Information
| Preferred name | hexyl benzoate |
| Trivial Name | Hexyl benzoate |
| Short Description | benzoic acid, hexyl ester |
| Formula | C13 H18 O2 |
| CAS Number | 6789-88-4 |
| FEMA Number | 3691 |
| Flavis Number | 9.768 |
| ECHA Number | 229-856-5 |
| FDA UNII | VR3C36EKJR |
| Nikkaji Number | J36.024D |
| Beilstein Number | 2048117 |
| MDL | MFCD00051714 |
| COE Number | 645 |
| NMR Predictor | External link |
| JECFA Food Flavoring | 854 hexyl benzoate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 6789-88-4 ; HEXYL BENZOATE |
| Synonyms |
|
US / EU / FDA / JECFA / FEMA / Scholar / Patents
| Google Scholar | Start search |
| Google Books | Start search |
| Google Patents | Start search |
| Perfumer & Flavorists | Start search |
| EU Patents | Start search |
| PubMeb | Start search |
| NCBI | Start search |
Literature & References
| hexyl benzoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 6789-88-4 |
| Pubchem (cid): | 23235 |
| Pubchem (sid): | 134987976 |
| Pherobase: | View |
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 |
| CHEMBL: | View |
| KEGG (GenomeNet): | C14716 |
| HMDB (The Human Metabolome Database): | HMDB40431 |
| FooDB: | FDB020164 |
| Export Tariff Code: | 2916.31.5000 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 206.28486633301 |
| Acid Value | 1 max KOH/g |
| Vapor Pressure | 0.003 mmHg @ 25 °C |
| Flash Point TCC Value | 110 °C TCC |
| logP (o/w) | 4.672 est |
| Solubility | |
| alcohol | Yes |
| water, 8.921 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Balsamic | |
| fresh, balsamic, sappy, clean, woody | |
| Odor strength | medium |
| Substantivity | 192 hour(s) at 100.00 % |
| Luebke, William tgsc, (1987) | At 100.00 %. fresh balsam sappy clean woody |
| Flavor Type: Green | |
| green, fruity, balsamic, orchid, metallic, cilantro | |
| Luebke, William tgsc, (1987) | Sweet green fruity balsamic orchid metallic cilantro |
| General comment | Sweet aromatic, slightly fruity |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Amber , Balsam , Chypre , Cranberry , Cypress oil replacer , Fern , Fruit , Green , Heather , Huckleberry , Leather , Lily of the valley , Peach , Plum , Sap , Woody |
| Other purposes | Clean |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| 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. | |
| 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: | |
| oral-rat LD50 12300 mg/kg (Smyth et al., 1951a) oral-rat LD50 12300 mg/kg AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 21 ml/kg AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951. | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in use information
| 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": | |||
| 4.0000 % Recommendation. | |||
| Recommendation for hexyl benzoate usage levels up to: | |||
| 5.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 320.00 (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: 13 | |||
| Click here to view publication 13 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 10.00000 | |
| beverages(nonalcoholic): | - | 7.50000 | |
| beverages(alcoholic): | - | 5.00000 | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 7.50000 | |
| fruit ices: | - | - | |
| gelatins / puddings: | - | 7.50000 | |
| 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: | - | 10.00000 | |
| 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): |
| 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 |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):6789-88-4 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :23235 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:2 |
| hexyl benzoate |
| Chemidplus:0006789884 |
| EPA/NOAA CAMEO:hazardous materials |
| RTECS:DH1490000 for cas# 6789-88-4 |