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2-hydroxy-2-phenylacetophenone
Notes:
a white crystalline compound prepared by condensation of benzaldehyde in potassium cyanide and used in organic syntheses. this should not be confused with benzoin gum from styrax. Benzoin is an organic compound with the formula PhCH(OH)C(O)Ph. It is a hydroxy ketone attached to two phenyl groups. It appears as off-white crystals, with a light camphor-like odor. Benzoin is synthesized from benzaldehyde in the benzoin condensation. It is chiral and it exists as a pair of enantiomers: (R)-benzoin and (S)-benzoin. (Wikipedia) Flavouring ingredient
Benzoin is an organic compound with the formula PhCH(OH)C(O)Ph. It is a hydroxy ketone attached to two phenyl groups. It appears as off-white crystals, with a light camphor-like odor. Benzoin is synthesized from benzaldehyde in the benzoin condensation. It is chiral and it exists as a pair of enantiomers: (R)-benzoin and (S)-benzoin. (Wikipedia)
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TCI AMERICA Moving Your Chemistry Forward We continuously strive to advance our technology. With East & West Coast distribution centers, count on TCI to deliver products quickly and reliably. Over 30,000 Reagents available today in benchtop to bulk quantities. We also offer custom synthesis solutions. Sign up for a TCI account today for fast and free shipping! Tokyo Chemical Industry Co., Ltd. (TCI) is a leading worldwide manufacturer of specialty organic chemicals founded in 1946. TCI provides organic laboratory chemicals as well as pharmaceutical, cosmetic and functional materials. More than 70 years of synthesis experience and multi-purpose plants enable TCI to offer more than 30,000 products as well as custom synthesis. US Email: Sales Email: Technical Support Voice: 1-800-423-8616 Fax: 1- 888-520-1075 Facebook Twitter Instagram Linkedin Product(s): B0079 Benzoin >98.0%(GC)
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| CAS Number: | 119-53-9 |  3D/inchi
|
| Other(deleted CASRN): | 579-44-2 | |
| ECHA EINECS - REACH Pre-Reg: | 204-331-3 | |
| FDA UNII: | L7J6A1NE81 | |
| Nikkaji Web: | J20.621K | |
| Beilstein Number: | 0391839 | |
| MDL: | MFCD00004496 | |
| CoE Number: | 162 | |
| XlogP3: | 2.10 (est) | |
| Molecular Weight: | 212.24804000 | |
| Formula: | C14 H12 O2 | |
| BioActivity Summary: | listing | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| Also(can) Contains: | (R)-benzoin | |
| (S)-benzoin | ||
Category: flavor and fragrance agents
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
| 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 |
| JECFA Food Flavoring: | 836 benzoin |
| DG SANTE Food Flavourings: | 07.028 benzoin |
| FEMA Number: | 2132 benzoin |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 119-53-9 ; BENZOIN |
| FDA Regulation: | |
| FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION Subpart F--Flavoring Agents and Related Substances Sec. 172.515 Synthetic flavoring substances and adjuvants. FDA PART 73 -- LISTING OF COLOR ADDITIVES EXEMPT FROM CERTIFICATION Subpart A--Foods Sec. 73.100 Cochineal extract; carmine. | |
Physical Properties:
| Appearance: | pale yellow crystalline monoclinic prisms (est) |
| Assay: | 98.00 to 100.00 % |
| Additional Assay Information: | racemate |
| Food Chemicals Codex Listed: | No |
| Melting Point: | 137.00 to 138.00 °C. @ 760.00 mm Hg |
| Melting Point: | 132.00 to 137.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 194.00 °C. @ 12.00 mm Hg |
| Boiling Point: | 344.00 °C. @ 760.00 mm Hg |
| Flash Point: | 311.00 °F. TCC ( 154.80 °C. ) (est) |
| logP (o/w): | 2.130 |
| Soluble in: | |
| acetone | |
| alcohol | |
| water, 300 mg/L @ 25 °C (exp) | |
Organoleptic Properties:
| Odor Type: balsamic | |
| balsamic vanilla medicinal camphoreous | |
| Odor Description: at 10.00 % in dipropylene glycol. | balsamic vanilla medicinal camphoreous |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| CosIng: | cosmetic data |
| Cosmetic Uses: |
perfuming agents |
Suppliers:
| Augustus Oils |
| Benzoin Powder |
| Services |
| BOC Sciences |
| For experimental / research use only. |
| Benzoin |
| Carbosynth |
| For experimental / research use only. |
| Benzoin |
| EMD Millipore |
| For experimental / research use only. |
| Benzoin |
| Glentham Life Sciences |
| Benzoin |
| Parchem |
| Benzoin |
| Penta International |
| BENZOIN POWDER NATURAL |
| Penta International |
| BENZOIN POWDER |
| Santa Cruz Biotechnology |
| For experimental / research use only. |
| Benzoin |
| Sigma-Aldrich |
| For experimental / research use only. |
| Benzoin analytical standard |
| TCI AMERICA |
| For experimental / research use only. |
| Benzoin >98.0%(GC) |
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 10000 mg/kg Food and Cosmetics Toxicology. Vol. 11, Pg. 871, 1973. oral-mouse LD50 > 3000 mg/kg BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 15, Pg. 359, 1984. | |
| Dermal Toxicity: | |
|
skin-rabbit LD50 8870 mg/kg Food and Cosmetics Toxicology. Vol. 11, Pg. 871, 1973. | |
| 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 benzoin usage levels up to: | |||
| 2.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 6.20 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 21.00 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 0.064 (μg/person/day) | ||
| Threshold of Concern: | 90 (μg/person/day) | ||
| Structure Class: | III | ||
| 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: | - | 1.40000 | |
| beverages(nonalcoholic): | - | 4.50000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 0.54000 | |
| fruit ices: | - | 0.54000 | |
| gelatins / puddings: | - | 0.10000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 2.00000 | |
| 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: | - | - | |
| 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): | 0.00003 | 0.00035 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | - | - | |
| Edible ices, including sherbet and sorbet (03.0): | - | - | |
| Processed fruit (04.1): | - | - | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - | |
| Confectionery (05.0): | 0.00016 | 0.00170 | |
| Chewing gum (05.0): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | - | - | |
| Bakery wares (07.0): | - | - | |
| Meat and meat products, including poultry and game (08.0): | - | - | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | - | - | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | - | - | |
| Foodstuffs intended for particular nutritional uses (13.0): | - | - | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 0.00016 | 0.00140 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | - | - | |
| Ready-to-eat savouries (15.0): | - | - | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | - | - | |
Safety References:
| Flavor & Extract Manufacturers Association (FEMA) reference(s): | |
| The FEMA GRAS assessment of aromatic substituted secondary alcohols, ketones, and related esters used as flavor ingredients. View pdf | |
| 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): | |
| 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 | |
| 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 |
| ClinicalTrials.gov: | search |
| Daily Med: | search |
| NIOSH International Chemical Safety Cards: | search |
| Chemical Carcinogenesis Research Information System: | Search |
| AIDS Citations: | Search |
| Cancer Citations: | Search |
| Toxicology Citations: | Search |
| Carcinogenic Potency Database: | Search |
| EPA GENetic TOXicology: | Search |
| EPA Substance Registry Services (TSCA): | 119-53-9 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 8400 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WGK Germany: | 2 |
| 2-hydroxy-1,2-diphenylethanone | |
| Chemidplus: | 0000119539 |
| EPA/NOAA CAMEO: | hazardous materials |
| RTECS: | 119-53-9 |
References:
| 2-hydroxy-1,2-diphenylethanone | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 119-53-9 |
| Pubchem (cid): | 8400 |
| Pubchem (sid): | 134974550 |
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 |
| KEGG (GenomeNet): | C01408 |
| HMDB (The Human Metabolome Database): | HMDB32039 |
| FooDB: | FDB012830 |
| YMDB (Yeast Metabolome Database): | YMDB00336 |
| Export Tariff Code: | 2914.49.4000 |
| ChemSpider: | View |
| Wikipedia: | View |
Potential Blenders and core components note
Potential Uses:
| vanilla | FL |
Occurrence (nature, food, other): note
| not found in nature |
Synonyms:
| (±)- | benzoin |
| (RS)- | benzoin |
| benzoyl phenyl carbinol | |
| bitter | almond oil camphor |
| 1,2- | diphenyl-1-hydroxy-2-ethanone |
| ethanone, 2-hydroxy-1,2-diphenyl- | |
| (±)-2- | hydroxy-1,2-diphenyl ethan-1-one |
| (1)-2- | hydroxy-1,2-diphenyl ethan-1-one |
| 2- | hydroxy-1,2-diphenyl ethanone |
| 2- | hydroxy-1,2-diphenyl-ethanone |
| 2- | hydroxy-1,2-diphenylethan-1-one |
| (±)-2- | hydroxy-1,2-diphenylethanone |
| 2- | hydroxy-1,2-diphenylethanone |
| 2- | hydroxy-2-phenyl acetophenone |
| (±)-2- | hydroxy-2-phenylacetophenone |
| 2- | hydroxy-2-phenylacetophenone |
| 2- | hydroxy-2-pheylacetophenone |
| a- | hydroxy-a-phenylacetophenone |
| alpha- | hydroxy-alpha-phenyl acetophenone |
| a- | hydroxybenzyl phenyl ketone |
| alpha- | hydroxybenzyl phenyl ketone |
| ketone, a-hydroxybenzyl phenyl | |
| nisso cure MB | |
| phenyl benzoyl carbinol |