| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 2550-26-7 |
| ECHA EC Number: | 219-847-4 |
| FDA UNII: | UZM5QH16YW |
| CoE Number: | 11182 |
| Category: | flavor and fragrance agents |
| IUPAC Name: | benzyl acetone |
| InChI : | InChI=1/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 |
| Std.InChI: | InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 |
| InChIKey : | AKGGYBADQZYZPD-UHFFFAOYAH |
| Std.InChIKey: | AKGGYBADQZYZPD-UHFFFAOYSA-N |
| SMILES : | CC(=O)CCC1=CC=CC=C1 |
| MDL: | MFCD00008790 |
| Molar Refractivity : | 45.09 ± 0.3 cm3 (est) |
| Parachor : | 368.5 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.503 ± 0.02 (est) |
| Surface Tension : | 34.1 ± 3.0 dyne/cm (est) |
| Density : | 0.972 ± 0.06 g/cm3 (est) |
| Polarizability : | 17.87 ± 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 |
| DG SANTE Food Flavourings: | 07.194 4-phenylbutan-2-one |
| Appearance: | colorless to yellow clear liquid to solid (est) |
| Assay: | 99.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.98500 to 0.99100 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 8.196 to 8.246 |
| Refractive Index: | 1.50900 to 1.51500 @ 20.00 °C. |
| Melting Point: | -13.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 233.00 to 235.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 115.00 °C. @ 13.00 mm Hg |
| Vapor Pressure: | 0.056000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 208.00 °F. TCC ( 97.78 °C. ) |
| logP (o/w): | 1.963 (est) |
| Soluble in: | |
| alcohol | |
| water, 1625 mg/L @ 25 °C (est) | |
| CosIng: | cosmetic data |
| Cosmetic Uses: | perfuming agents |
| ACS International |
| Benzyl Acetone Odor: Floral Balsamic |
| Operational Capabilities |
| Augustus Oils |
| Benzyl Acetone |
| Services |
| Berjé |
| Benzyl Acetone |
| Media |
| Best Value Chem |
| Benzyl Acetone Odor: Sweet, herbal, floral with jasmine nuance |
| BOC Sciences |
| For experimental / research use only. |
| Benzylacetone 97% |
| Diffusions Aromatiques |
| BENZYL ACETONE |
| EMD Millipore |
| For experimental / research use only. |
| Benzylacetone |
| Ernesto Ventós |
| BENZYL ACETONE Odor: FLORAL, HERBAL |
| Fuzhou Farwell |
| Benzyl Acetone |
| Global Essence |
| Benzyl Acetone |
| Indukern F&F |
| BENZYL ACETONE Odor: AROMATIC, SWEET, FRUITY |
| Lluch Essence |
| BENZYL ACETONE Odor: FRUITY, SWEET |
| M&U International |
| Benzyl Acetone |
| Moellhausen |
| BENZYL ACETONE Odor: sweet aromatic, fruity |
| OQEMA |
| Benzyl Acetone |
| Pell Wall Perfumes |
| Benzyl Acetone Odor: Floral, balsamic, sweet, aromatic Use: Arctander has some other suggestions: “floral-green odor, fresher than that of Benzylacetate, more lasting. Stable in soap. Suggested for use in perfumes as a modifier for Benzylacetate, particularly in soap fragrances. Its somewhat sharper character can at times bean advantage for the more robust job of perfuming a soap.” |
| Penta International |
| BENZYL ACETONE |
| Prodasynth |
| BENZYL ACETONE (> 99%) Odor: FLORAL, HERBAL |
| Sigma-Aldrich: Aldrich |
| For experimental / research use only. |
| 4-Phenyl-2-butanone 98% |
| SRS Aromatics |
| BENZYL ACETONE |
| TCI AMERICA |
| For experimental / research use only. |
| 4-Phenyl-2-butanone >95.0%(GC) |
| Vigon International |
| Benzyl Acetone Odor: Floral, jasmine-Benzyl acetate, herbal, chemical aromatic |
| Zanos |
| Benzyl Acetone Odor: Floral, balsamic |
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 38 - Irritating to skin. S 02 - Keep out of the reach of children. S 24 - Avoid contact with skin. 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. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 [sex: M] 3200 mg/kg (Moreno, 1980j) oral-mouse LD50 1590 mg/kg Yaoxue Tongbao. Bulletin of Pharmacology. Vol. 15(5), Pg. 7, 1980. intraperitoneal-mouse LD50 583 mg/kg Yaoxue Tongbao. Bulletin of Pharmacology. Vol. 15(5), Pg. 7, 1980. oral-rat LD50 3200 mg/kg Food and Chemical Toxicology. Vol. 21, Pg. 647, 1983. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 5000 mg/kg Food and Chemical Toxicology. Vol. 21, Pg. 647, 1983. | |
| 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 | |||
| Recommendation for benzyl acetone usage levels up to: | |||
| 2.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.0012 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 1600 (μg/person/day) | ||
| Threshold of Concern: | 1800 (μg/person/day) | ||
| Structure Class: | I | ||
| Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i). | |||
| Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm. | |||
| average usage mg/kg | maximum usage mg/kg | ||
| Dairy products, excluding products of category 02.0 (01.0): | 3.00000 | 15.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 2.00000 | 10.00000 | |
| Edible ices, including sherbet and sorbet (03.0): | 3.00000 | 15.00000 | |
| Processed fruit (04.1): | 2.00000 | 10.00000 | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - | |
| Confectionery (05.0): | 4.00000 | 20.00000 | |
| Chewing gum (05.3): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 2.00000 | 10.00000 | |
| Bakery wares (07.0): | 5.00000 | 25.00000 | |
| Meat and meat products, including poultry and game (08.0): | 1.00000 | 5.00000 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | 1.00000 | 5.00000 | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 2.00000 | 10.00000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | 3.00000 | 15.00000 | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 2.00000 | 10.00000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 4.00000 | 20.00000 | |
| Ready-to-eat savouries (15.0): | 5.00000 | 25.00000 | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | 2.00000 | 10.00000 | |
| 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 |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):2550-26-7 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :17355 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:1 |
| 4-phenylbutan-2-one |
| Chemidplus:0002550267 |
| RTECS:EL9600000 for cas# 2550-26-7 |
| 4-phenylbutan-2-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 2550-26-7 |
| Pubchem (cid): | 17355 |
| Pubchem (sid): | 134982576 |
| 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 |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | Search |
| Export Tariff Code: | 2914.39.9000 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
| FR | balsam |
| FR | blackberry |
| FR | currant |
| FR | jasmin |
| FR | raspberry |
| FR | strawberry |
| benzylacetone | |
| 2- | butanone, 4-phenyl- |
| methyl 2-phenyl ethyl ketone | |
| methyl 2-phenylethyl ketone | |
| methyl phenethyl ketone | |
| methyl phenyl ethyl ketone | |
| phenethyl methyl ketone | |
| 4- | phenyl butan-2-one |
| beta- | phenyl ethyl methyl ketone |
| 4- | phenyl-2-butanone |
| 1- | phenyl-3-butanone |
| 4- | phenyl-butan-2-one |
| 4- | phenylbutan-2-one |
