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acetophenone
General Material Information
| Preferred name | acetophenone |
| Trivial Name | Acetophenone |
| Short Description | 1-phenyl-1-ethanone |
| Formula | C8 H8 O |
| CAS Number | 98-86-2 |
| FEMA Number | 2009 |
| Flavis Number | 7.004 |
| ECHA Number | 202-708-7 |
| FDA UNII | RK493WHV10 |
| Nikkaji Number | J3.225E |
| Beilstein Number | 0605842 |
| MDL | MFCD00008724 |
| COE Number | 138 |
| Bio Activity Summary | External link |
| NMR Predictor | External link |
| JECFA Food Flavoring | 806 acetophenone |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 98-86-2 ; ACETOPHENONE |
| 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
| 1-phenylethanone | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 98-86-2 |
| Pubchem (cid): | 7410 |
| Pubchem (sid): | 134971465 |
| Flavornet: | 98-86-2 |
| 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 |
| CHEBI: | View |
| CHEMBL: | View |
| Metabolomics Database: | Search |
| UM BBD: | Search |
| KEGG (GenomeNet): | C07113 |
| HMDB (The Human Metabolome Database): | HMDB33910 |
| FooDB: | FDB012106 |
| YMDB (Yeast Metabolome Database): | YMDB01629 |
| Export Tariff Code: | 2914.30.0000 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
| Formulations/Preparations: trade name: hypnone grades: technical, refined, perfumery. 99.0% minimum purity liquid grade. commercially available from arco | |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | Yes |
| Molecular weight | 120.15096282959 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 8.529 to 8.587 |
| Refractive Index | 1.533 to 1.536 @ 20 °C |
| Melting Point | 19 to 20°C @ 760 mm Hg |
| Boiling Point | 202 to 203°C @ 760 mm Hg |
| Boiling Point | 114 to 115°C @ 50 mm Hg |
| Vapor Pressure | 0.397 mmHg @ 25 °C |
| Vapor Density | 4.1 |
| Flash Point TCC Value | 81.67 °C TCC |
| logP (o/w) | 1.58 |
| Shelf life | 24 months (or longer if stored properly.) |
| Storage notes | Store in cool, dry place in tightly sealed containers, protected from heat and light. |
| Solubility | |
| chloroform | Yes |
| diethyl phthalate | Yes |
| essential oils | Yes |
| ether | Yes |
| ethyl alcohol, 5 volumes of 50% alcohol | Yes |
| glycerol | Yes |
| kerosene | Yes |
| paraffin oil | Yes |
| propylene glycol | Yes |
| solvent for cellulose ethers, esters and resins | Yes |
| water, 4484 mg/L @ 25 °C (est) | Yes |
| water, 6130 mg/L @ 25 °C (exp) | Yes |
| water | No |
| glycerin | No |
| Stability | |
| non-discoloring in most media | Unspecified |
Organoleptic Properties
| Odor Type: Floral | |
| sweet, pungent, hawthorn, mimosa, almond, acacia, chemical, cherry, marzipan, coumarinic, nutty, heliotrope, vanilla | |
| Odor strength | high , recommend smelling in a 1.00 % solution or less |
| Substantivity | 7 hour(s) at 100.00 % |
| Luebke, William tgsc, (1983) | At 1.00 % in dipropylene glycol. sweet pungent hawthorn mimosa almond acacia chemical |
| Mosciano, Gerard P&F 26, No. 2, 40, (2001) | At 1.00 %. sweet, cherry pit, marzipan and coumarinic. It has a slight almond nutty and heliotropin-like vanilla nuance |
| Flavor Type: Powdery | |
| powdery, bitter, almond, cherry, coumarinic, fruity | |
| Mosciano, Gerard P&F 26, No. 2, 40, (2001) | At 3.50 - 10.00 ppm. Powdery, bitter almond cherry pit-like with coumarinic and fruity nuances |
| General comment | Almond phenolic |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Acacia, Almond, Amber, Bubble gum, Butterscotch, Castoreum, Cherry, Cranberry, Fern, Floral, Hawthorn, Hay new mown hay, Herbal, Labdanum, Lavender, Leather russian leather, Lemon, Lilac, Mimosa, Orris, Rose, Strawberry, Tea green tea, Tobacco, Wisteria, Woodruff |
| Flavoring purposes | Beef roasted beef, Chocolate cocoa, Nut |
| Cosmetic purposes | Fragrance |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xn - Harmful. | |
| R 22 - Harmful if swallowed. R 36 - Irritating to eyes. 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 36/37/39 - Wear suitable clothing, gloves and eye/face protection. | |
| Hazards identification | |
| Classification of the substance or mixture | |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) | |
| Flammable liquids (Category 4), H227 Acute toxicity, Oral (Category 4), H302 Serious eye damage (Category 1), H318 | |
| GHS Label elements, including precautionary statements | |
| Pictogram |  |
| Signal word | Warning |
| Hazard statement(s) | |
| H227 - Combustible liquid H302 - Harmful if swallowed H318 - Causes serious eye damage | |
| Precautionary statement(s) | |
| P210 - Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P264 - Wash skin thouroughly after handling. P270 - Do not eat, drink or smoke when using this product. P280 - Wear protective gloves/protective clothing/eye protection/face protection. P301 + P312 - IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P305 + P351 + P338 - IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 - Immediately call a POISON CENTER or doctor/physician. P330 - Rinse mouth. P370 + P378 - In case of fire: Use dry sand, dry chemical or alcohol-resistant foam for extinction. P403 + P235 - Store in a well-ventilated place. Keep cool. P501 - Dispose of contents/ container to an approved waste disposal plant. | |
| Human Experience: | |
| 2 % solution: no irritation or sensitization. | |
| Oral/Parenteral Toxicity: | |
| gavage-rat LD50 [sex: M] 3000 mg/kg (Smyth & Carpenter, 1944) gavage-rat LD50 [sex: M,F] 3200 ml/kg (Jenner et al., 1964) oral-rat LD50 [sex: F] 2.48 ml/kg (Smyth et al., 1969b) oral-rat LD50 900 mg/kg (Smyth & Carpenter, 1948) oral-mouse LD50 1780 mg/kg (Damment, 1992) oral-mammal (species unspecified) LD50 2700 mg/kg Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(10), Pg. 25, 1988. intraperitoneal-mouse LD50 200 mg/kg National Technical Information Service. Vol. AD277-689 oral-mouse LD50 740 mg/kg Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 26(8), Pg. 53, 1982. oral-rat LD50 815 mg/kg Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 26(8), Pg. 53, 1982. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 15900 ul/kg Union Carbide Data Sheet. Vol. 12/27/1971 skin-guinea pig LD50 > 20 ml/kg Journal of Industrial Hygiene and Toxicology. Vol. 26, Pg. 269, 1944. subcutaneous-mouse LDLo 330 mg/kg BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) "Pharmakologische Prufung von Analgetika, Dissertation," Herrlen, G., Pharmakologischen Institut der Universitat Tubingen, Fed. Rep. Ger., 1933Vol. -, Pg. -, 1933. | |
| Inhalation Toxicity: | |
| inhalation-rat LC50 > 210 ppm/8H Union Carbide Data Sheet. Vol. 12/27/1971 inhalation-mammal (species unspecified) LC50 1200 mg/m3 Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(10), Pg. 25, 1988. | |
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 acetophenone usage levels up to: | |||
| 2.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 15.00 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 170.00 (μg/capita/day) | ||
| Threshold of Concern: | 1800 (μg/person/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: | - | 5.60000 | |
| beverages(nonalcoholic): | - | 0.98000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | 0.60000 | 20.00000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 2.80000 | |
| fruit ices: | - | 2.80000 | |
| gelatins / puddings: | - | 7.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 3.60000 | |
| 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: | - | 7.00000 | |
| 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) 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 |
| Safety and efficacy of aromatic ketones, secondary alcohols and related esters belonging to chemical group 21 when used as flavourings for all animal species 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 |
| EPA-Iris:IRIS |
| NIOSH International Chemical Safety Cards:search |
| Chemical Carcinogenesis Research Information System:Search |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA GENetic TOXicology:Search |
| EPA Substance Registry Services (TSCA):98-86-2 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :7410 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 3334 |
| WGK Germany:1 |
| 1-phenylethanone |
| Chemidplus:0000098862 |
| EPA/NOAA CAMEO:hazardous materials |
| RTECS:98-86-2 |