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spicy pentanone
Spicy pentanone is a synthetic ketone known for its sweet woody, fruity, and spicy odor, primarily used as a flavor and fragrance agent in various consumer products.
General Material Description
Spicy pentanone, also known as 4-methyl-1-phenyl-2-pentanone, is a synthetic aromatic ketone with the molecular formula C12H16O. This compound appears as a colorless to pale yellow liquid characterized by a sweet woody and fruity odor profile with spicy undertones. Often referred to by synonyms such as benzyl isobutyl ketone or iso butyl benzyl ketone, spicy pentanone is employed primarily in the flavor and fragrance industry. Its chemical structure features a phenyl group attached to a substituted pentanone chain. Spicy pentanone is registered under several identifiers, including CAS number 5349-62-2. Derived mainly through synthetic chemical processes, it may also be categorized among ketones with aromatic moieties. For comprehensive chemical information, it is cataloged in databases such as PubChem. This compound's distinctive odor makes it a useful additive in formulating complex flavors and scents in consumer products.
Occurrence, Applicability & Potential Uses
Spicy pentanone is not commonly found as a natural product but is synthesized for use in the flavor and fragrance sectors. It features prominently in fragrance formulations designed to impart balsam, herbal, mossy, spicy, and woody notes. Due to its sensory characteristics, it can enhance the complexity and depth of perfumes and aroma ingredients. The compound is recognized and evaluated under FEMA (US) standards, where it holds the FEMA number 2740 and falls under the Generally Recognized as Safe (GRAS) category for flavor use. Its applications include use as a flavoring agent in baked goods, confectioneries, frozen dairy, fruit ices, and beverages, where it contributes sweet, fruity, and spicy qualities. Compliance with IFRA (Global) guidelines limits its concentration in fragrance concentrates to ensure consumer safety and regulatory adherence.
Physico-Chemical Properties Summary
Spicy pentanone exhibits physical properties that influence its handling and formulation. It has a boiling point range of approximately 250 to 251 °C at standard atmospheric pressure and a flash point near 105 °C (estimated 221 °F), indicating moderate thermal stability. The compound has a specific gravity between 0.94 and 0.949 at 25 °C, with a refractive index around 1.5 to 1.51 at 20 °C, reflecting its liquid state and optical characteristics. Its vapor pressure is low, at approximately 0.02 mmHg at 25 °C, which suggests slow evaporation under ambient conditions. Solubility profiles indicate good solubility in alcohol and dipropylene glycol, very slight solubility in water at about 202.2 mg/L, and essentially insoluble in pure water. The estimated logP value is 3.142, describing its moderate lipophilicity, which affects its interaction with solvents and biological membranes. These properties support its use in fragrance and flavor formulations requiring specific volatility and solubility profiles.
FAQ
What is spicy pentanone and what are its primary applications?
Spicy pentanone, known chemically as 4-methyl-1-phenyl-2-pentanone, is a synthetic aromatic ketone used primarily as a flavor and fragrance ingredient. Its notable sensory properties include sweet, woody, fruity, and spicy notes, making it valuable in creating complex aroma profiles. It is widely utilized in perfumery and flavor formulation sectors to impart balsamic, herbal, mossy, and spicy nuances.
Where does spicy pentanone occur naturally and how is it formulated in products?
Spicy pentanone does not commonly occur in natural sources and is produced synthetically for industrial use. Due to its chemical structure and sensory properties, it easily dissolves in alcohol-based solvents and dipropylene glycol, which are typical carriers in fragrances and flavors. Its limited aqueous solubility guides its usage in products where water content is controlled. Formulators consider its boiling point, vapor pressure, and lipophilicity to balance volatility and retention in final products.
How is the safety of spicy pentanone regulated and sourced for use in flavors and fragrances?
The safety of spicy pentanone is evaluated under various regulatory frameworks, including FEMA (US) and IFRA (Global). FEMA has assigned it the number 2740, affirming its status as Generally Recognized as Safe (GRAS) for specified levels of use in food flavorings. IFRA guidelines recommend maximum concentration limits in fragrance concentrates, typically up to 2% to ensure safe consumer exposure. Additionally, safety assessments from organizations like the Research Institute for Fragrance Materials (RIFM) and evaluations by the European Food Safety Authority (EFSA) provide toxicological data to support authorized uses. The compound is sourced from authorized chemical suppliers adhering to purity and quality standards.
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 |
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 |
| HMDB (The Human Metabolome Database): | HMDB31569 |
| FooDB: | FDB008186 |
| ChemSpider: | View |
General Material Information
| Preferred name | spicy pentanone |
| Trivial Name | 4-Methyl-1-phenyl-2-pentanone |
| Short Description | 4-methyl-1-phenyl-2-pentanone |
| Formula | C12 H16 O |
| CAS Number | 5349-62-2 |
| FEMA Number | 2740 |
| Flavis Number | 7.025 |
| ECHA Number | 226-316-0 |
| FDA UNII | 2Z1A62342T |
| Nikkaji Number | J217.917B |
| MDL | MFCD00015639 |
| COE Number | 159 |
| Bio Activity Summary | External link |
| NMR Predictor | External link |
| JECFA Food Flavoring | 828 4-methyl-1-phenyl-2-pentanone |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 5349-62-2 ; 4-METHYL-1-PHENYL-2-PENTANONE |
| Synonyms |
|
Suppliers
| Beijing Lys Chemicals | BOC Sciences |
| DeLong Chemicals America | M&U International |
| Penta International | Sigma-Aldrich |
| Synerzine | WholeChem |
| M&U International LLC | Penta International Corporation |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 176.25871276855 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.822 to 7.897 |
| Refractive Index | 1.5 to 1.51 @ 20 °C |
| Boiling Point | 250 to 251°C @ 760 mm Hg |
| Vapor Pressure | 0.02 mmHg @ 25 °C |
| Flash Point TCC Value | 105 °C TCC |
| logP (o/w) | 3.142 est |
| Solubility | |
| alcohol | Yes |
| dipropylene glycol | Yes |
| water, very slightly | Yes |
| water, 202.2 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Woody | |
| sweet, woody, fruity, spicy, sugar burnt sugar | |
| General comment | At 100.00 %. sweet woody fruity spice burnt sugar |
| Flavor Type: Fruity | |
| sweet, fruity, spicy | |
| General comment | Sweet fruity spicy |
Safety Information
Safety information
| Preferred SDS: View | |
| 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 | |||
| RIFM Fragrance Material Safety Assessment: Search | |||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| Recommendation for spicy pentanone usage levels up to: | |||
| 2.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 8.50 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 0.30 (μg/capita/day) | ||
| Threshold of Concern: | 540 (μg/person/day) | ||
| Structure Class: | II | ||
| 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: | - | 5.00000 | |
| beverages(nonalcoholic): | - | 1.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 5.00000 | |
| fruit ices: | - | 5.00000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | 0.06000 | 5.00000 | |
| 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
| 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 16 (FGE.16): Aromatic ketones from chemical group 21 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) View page or View pdf |
| Flavouring Group Evaluation 16, Revision 1 (FGE.16Rev1)[1]: Aromatic ketones from chemical group 21- Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food View page or View pdf |
| Flavouring Group Evaluation 69, (FGE.69)[1] - Consideration of aromatic substituted secondary alcohols, ketones and related esters evaluated by JECFA (57th meeting) structurally related to aromatic ketones from chemical group 21 evaluated by EFSA in FGE.16 (2006) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food View page or View pdf |
| Flavouring Group Evaluation 16, Revision 2 (FGE.16Rev2): Aromatic ketones from chemical group 21 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 69, Revision 1 (FGE.69Rev1): consideration of aromatic substituted secondary alcohols, ketones and related esters evaluated by JECFA (57th meeting), structurally related to aromatic ketones from chemical group 21 evaluated by EFSA in FGE.16Rev2 View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):5349-62-2 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :219672 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:3 |
| 4-methyl-1-phenylpentan-2-one |
| Chemidplus:0005349622 |