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Benzoin
2-HYDROXY-2-PHENYLACETOPHENONE · FEMA 2132 · BENZOIN SUMATRA · 2-HYDROXY-1,2-DIPHENYLETHANONE · Benzoin, 99.5% · Benzoin, AR · BENZOIN GUM · BENZOIN GUM SIAM
Identifikatoren & physikalische Daten
| CAS No. | 119-53-9 |
|---|---|
| Summenformel | C14H12O2 |
| Durchschnittliche Molmasse | 212,24 g/mol |
| Monoisotopische Masse | 212,08372962 g/mol |
| SMILES | O=C(c1ccccc1)C(O)c1ccccc1 |
| InChIKey | ISAOCJYIOMOJEB-UHFFFAOYSA-N |
| PubChem CID | 8400 |
| ChEMBL | CHEMBL190677 |
| ChEBI | CHEBI:17682 |
| EC No. | 204-331-3 |
| DTXSID | DTXSID1020144 |
| Lokaler Name | Benzoin |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 225 |
| Stoffklassen | Other Classes -> Other Aromatic Compounds |
| LogP (Verteilungskoeffizient) | 2.130 |
| Geruch | SWEET NON-DESCRIPT ODOR |
| Geschmack | SWEET NON-DESCRIPT TASTE |
| Lebensmittelzusatzstoffe | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.31 at 68 °F (NTP, 1992) - Denser than waterwill sink1.31 g/cm³ |
| Aromastoffe | EU Flavoring substances |
| Color/Form | PALE YELLOW CRYSTALSWHITE CRYSTALS |
| Löslichkeit | less than 0.1 mg/mL at 64 °F (NTP, 1992)SOL IN 3335 PARTS WATER, MORE SOL IN HOT WATERSOL IN 5 PARTS PYRIDINEACETONESOL IN BOILING ALCSLIGHTLY SOL IN ETHER /DL-FORM/SOL IN HOT METHANOLSOL IN HOT ALCOHOLACETONE /D & L-FORMS/SOL IN PYRIDINE /D-FORM/0.3 mg/mL at 25 °CSolubility in water, g/100ml: 0.030.3g/lSoluble in chlorine. Slightly soluble in water, ethanol and ether. |
| Siedepunkt | 651 °F at 760 mmHg (NTP, 1992)194.00 °C. @ 12.00 mm Hgat 102.4kPa: 344 °C194 °C (12 mm Hg)194 °C12 mm Hg(lit.) |
| Schmelzpunkt | 279 °F (NTP, 1992)134-138MP:133-4 °C /D & L FORMS/137 °C134-138 °C(lit.) |
| Dampfdruck | 1 MM HG @ 135.6 °CVapor pressure, Pa at 136 °C: 1331.3 hPa (136 °C) |
| FEMA | 2132 | BENZOIN |
| Flammpunkt | 181 |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 12.28±0.20(Predicted) |
| Farbe | Off-white to very slightly yellow |
| Geruch | agreeable vanilla-like odor |
| Geruchsart | balsamic |
| Merck | 14,1093 |
| JECFA Number | 836 |
| BRN | 391839 |
| Henry-Konstante | 2.2×105 mol/(m3Pa) at 25℃, Abraham and Jr. (2019) |
| Stabilität | Stable. Combustible. Incompatible with strong oxidizing agents. |
| InChI | 1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H |
| InChIKey | ISAOCJYIOMOJEB-UHFFFAOYSA-N |
| SMILES | OC(c1ccccc1)C(=O)c2ccccc2 |
| LogP (Verteilungskoeffizient) | 1.84-2.13 at 25℃ |
| CAS Datenbank | 119-53-9(CAS DataBase Reference) |
| NIST chemische Informationen | Ethanone, 2-hydroxy-1,2-diphenyl-(119-53-9) |
| EPA chemische Informationen | Benzoin (119-53-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 68.8% (308 of 448) of all reports.H412 (30.8%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P273, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 448 reports by companies from 4 notifications to the ECHA C&L Inventory.Not Classified |
|---|---|
| Regulatorische Informationen | Chemical: Ethanone, 2-hydroxy-1,2-diphenyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Ethanone, 2-hydroxy-1,2-diphenyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethanone, 2-hydroxy-1,2-diphenyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 19-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/1899Ethanone, 2-hydroxy-1,2-diphenyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Brandgefahren | Flash point data for this chemical are not availablehowever, it is probably combustible. (NTP, 1992) |
| Brandpotenzial | SLIGHT, WHEN HEATED... |
| Gesundheitsgefahren | SYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes and mucous membranes. It may also cause contact dermatitis. |
| Gefahrenübersicht | An irritant[ICSC] May cause skin and eye irritationMay be harmful if ingested, inhaled, or absorbed through the skinOral LD50 (rat) = 10,000 mg/kg[MSDSonline] |
| FDA-Anforderungen | 121.1164, LIMITATIONS: SYNTHETIC FLAVOR8.390, LIMITATIONS: DILUENT IN INKS FOR MARKING FRUITS & VEGETABLES. PRODUCT SPECIFICATIONS APPLY. |
| Reaktive Gruppe | Alcohols and Polyols |
| Special Reports | DHEW/NCIBioassay of Benzoin for Possible Carcinogenicity (1980) Technical Rpt Series No. 204 DHEW Pub No. (NIH) 80-1760 |
| Reactivity Profile | BENZOIN is sensitive to heat and light. This chemical is incompatible with oxidizers. It reduces Fehling's solution. (NTP, 1992) |
| Air and Water Reactions | Insoluble in water. |
| Hazard Classes and Categories | Aquatic Chronic 3 (30.8%)Not Classified |
| Brandbekämpfung | Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. A water spray may also be used. (NTP, 1992)Use water spray, powder. |
| Erste-Hilfe-Maßnahmen | Fresh air, rest.Rinse and then wash skin with water and soap.First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention. |
| Erste Hilfe | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. |
| Freisetung ohne Brand | SMALL SPILLS AND LEAKAGE: If a spill of this chemical occurs, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with acetone and transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. |
| Verschüttetes entsorgen | Sweep spilled substance into covered containers. If appropriate, moisten first to prevent dusting. |
| Eye Prevention | Wear safety spectacles. |
| Inhalation Risk | Evaporation at 20 °C is negligiblea nuisance-causing concentration of airborne particles can, however, be reached quickly. |
| Skin Prevention | Protective gloves. |
| Ingestion Prevention | Wash hands before eating. |
| Inhalation Prevention | Use local exhaust or breathing protection. |
| Effects of Short Term Exposure | May cause mechanical irritation. |
| Personal Protective Equipment (PPE) | RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992) |
| Signs and Symptoms | Cough. Sore throat.Redness. |
| Ongoing Test Status | The following link will take the user to the National Toxicology Program (NTP) Test Agent Search Results page, which tabulates all of the "Standard Toxicology & Carcinogenesis Studies", "Developmental Studies", and "Genetic Toxicity Studies" performed with this chemical. Clicking on the "Testing Status" link will take the user to the status (i.e., in review, in progress, in preparation, on test, completed, etc.) and results of all the studies that the NTP has done on this chemical. [http://ntp-apps.niehs.nih.gov/ntp_tox/index.cfm?fuseaction=ntpsearch.searchresults&searchterm=119-53-9] |
| Natural Pollution Sources | NOT REPORTED FOUND IN NATURE. |
| Carcinogen Classification | BenzoinTR-204: Bioassay of Benzoin for Possible Carcinogenicity (CASRN 119-53-9) (1980 )02/15/80No Evidence |
| Non-Human Toxicity Excerpts | Benzoin was found to be negative when tested for mutagenicity using the Salmonella/microsome preincubation assay, using the standard protocol approved by the National Toxicology Program (NTP). Benzoin was tested in as many as 5 Salmonella typhimurium strains (TA1535, TA1537, TA97, TA98, and TA100) in the presence and absence of rat and hamster liver S-9, at doses of 0.033, 0.0333, 0.100, 0.333, 0.3333, 0.667, 1.000, and 3.3333 mg/plate. The highest ineffective dose tested in any S. typhimurium strain was 3.3333 mg/plate. Precipitate was observed in most cultures at the high dose and also some clearing of the background bacterial lawn was also seen.... Levels of Evidence of Carcinogenicity: Male Rats: NegativeFemale Rats: NegativeMale Mice: NegativeFemale Mice: Negative. |
| National Toxicology Program Studies | A bioassay of benzoin for possible carcinogenicity was conducted by incorporating the test chemical in diets of F344 rats and B6C3F1 mice. ... Groups of 50 male rats were fed diets containing 125 or 250 ppm benzoin for 104 wk, and similar groups of female rats received feed containing 250 or 500 ppm. Groups of 50 mice if each sex were fed diets containing 2,500 or 5,000 ppm benzoin for 104 wk. Groups of 50 untreated rats and mice of each sex were used as matched controls. ... Under the conditions of this bioassay, benzoin was not carcinogenic in F344 rats or B6C3F1 mice. Levels of Evidence of Carcinogenicity: Male Rats: NegativeFemale Rats: NegativeMale Mice: NegativeFemale Mice: Negative. |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29144090 |
| RTECS-Nr. | DI1590000 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Toxizität | LD50 orally in Rabbit: 10000 mg/kg LD50 dermal Rabbit 8870 mg/kg |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 24/25-36-26 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrstoffdaten | 119-53-9(Hazardous Substances Data) |
Anwendungen & Verwendung
Occurrence
Benzoin is a resin from the trees of genus Styrax.
Verwenden
benzoin is a fragrant essential oil with bactericidal, anti-irritation, and anti-itching properties. It is considered a good ingredient for reducing skin redness and is a preservative of fats. Although its primary constituent is benzoic acid, it also contains canillin and an oily aromatic liquid. This balsamic resin is extracted by cutting deeply into the trunks of trees that grow primarily in Indonesia and Thailand.