| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 495-40-9 |
| ECHA EC Number: | 207-799-7 |
| FDA UNII: | 186I11WB5B |
| Category: | flavor and fragrance agents |
| IUPAC Name: | butyrophenone |
| InChI : | InChI=1/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3 |
| Std.InChI: | InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3 |
| InChIKey : | FFSAXUULYPJSKH-UHFFFAOYAC |
| Std.InChIKey: | FFSAXUULYPJSKH-UHFFFAOYSA-N |
| SMILES : | CCCC(=O)C1=CC=CC=C1 |
| MDL: | MFCD00009397 |
| Molar Refractivity : | 45.54 ± 0.3 cm3 (est) |
| Parachor : | 372.0 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.503 ± 0.02 (est) |
| Surface Tension : | 34.0 ± 3.0 dyne/cm (est) |
| Density : | 0.962 ± 0.06 g/cm3 (est) |
| Polarizability : | 18.05 ± 0.5 10-24cm3 (est) |
| 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: | 07.193 1-phenylbutan-1-one |
| Appearance: | colorless clear liquid (est) |
| Assay: | 99.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.98600 to 0.99200 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 8.205 to 8.254 |
| Refractive Index: | 1.51700 to 1.52300 @ 20.00 °C. |
| Melting Point: | 11.00 to 13.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 222.00 to 229.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.073000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 192.00 °F. TCC ( 88.89 °C. ) |
| logP (o/w): | 2.770 |
| Soluble in: | |
| alcohol | |
| water, 332.9 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| CosIng: | cosmetic data |
| Cosmetic Uses: | perfuming agents |
| BOC Sciences |
| For experimental / research use only. |
| Butyrophenone > 95% |
| EMD Millipore |
| For experimental / research use only. |
| Butyrophenone |
| Penta International |
| BUTYROPHENONE |
| Santa Cruz Biotechnology |
| For experimental / research use only. |
| Butyrophenone |
| Sigma-Aldrich |
| Butyrophenone, ≥99% Odor: cherry, vanilla |
| Certified Food Grade Products |
| Synerzine |
| Butyrophenone |
| TCI AMERICA |
| For experimental / research use only. |
| Butyrophenone >99.0%(GC) |
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| None - None found. | |
| S 02 - Keep out of the reach of children. S 23 - Do not breath vapour. 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: | |
| Not determined | |
| Dermal Toxicity: | |
| Not determined | |
| 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 butyrophenone usage levels up to: | |||
| 0.2000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.24 (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):495-40-9 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :10315 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:3 |
| 1-phenylbutan-1-one |
| Chemidplus:0000495409 |
| 1-phenylbutan-1-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 495-40-9 |
| Pubchem (cid): | 10315 |
| Pubchem (sid): | 134977014 |
| (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 |
| FooDB: | FDB029782 |
| Export Tariff Code: | 2914.30.0000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
| butanoyl benzene | |
| N- | butyrophenone |
| 3- | methylpropiophenone |
| 1- | phenyl butan-1-one |
| phenyl n-propyl ketone | |
| phenyl propyl ketone | |
| 1- | phenyl-1-butanone |
| 1- | phenyl-butan-1-one |
| 1- | phenylbutan-1-one |
| propyl phenyl ketone |
