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Butyl-4-aminobenzoat
BUTAMBEN · butylaminobenzoate · Butyl aminobenzoate · Butesin · Butsein · BUTOFORM · Butesine · PLANOFORM
Identifikatoren & physikalische Daten
| CAS No. | 94-25-7 |
|---|---|
| Summenformel | C11H15NO2 |
| Durchschnittliche Molmasse | 193,24 g/mol |
| Monoisotopische Masse | 193,11027872 g/mol |
| SMILES | CCCCOC(=O)c1ccc(N)cc1 |
| InChIKey | IUWVALYLNVXWKX-UHFFFAOYSA-N |
| PubChem CID | 2482 |
| ChEMBL | CHEMBL127516 |
| ChEBI | CHEBI:3231 |
| EC No. | 202-317-1 |
| DTXSID | DTXSID7022417 |
| Lokaler Name | Butyl-4-aminobenzoat |
Chemische & physikalische Eigenschaften
| XLogP | 2,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 174 |
| Stoffklassen | Other Uses -> Sunscreens |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Fusion temperature |
| LogP (Verteilungskoeffizient) | log Kow= 2.873.05 |
| Geruch | Odorless |
| Geschmack | Tasteless |
| Color/Form | Crystals from alcWhite powderWhite, amorphous powder |
| Löslichkeit | Insoluble (NTP, 1992)1 g dissolves in about 7 liters waterSol in dil acids, alc, chloroform, ether, and fatty oils.Soluble in dilute acids, alcohol, chloroform, ether, and fatty oils.Soluble in thanol, ethyl ether, and benzene.Chloroform (Slightly), Methanol (Slightly)Very slightly soluble in water. |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Siedepunkt | 343 to 345 °F at 8 mmHg (NTP, 1992)173-174 °C @ 8 mm Hg174 °C8 mm Hg(lit.) |
| Decomposition | When heated to decomposition it emits toxic fumes such as niroxides. |
| Schmelzpunkt | 136 °F (NTP, 1992)58 °C57-58 °C(lit.) |
| Dichte | 1.0945 (rough estimate) |
| Brechungsindex | 1.5480 (estimate) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | pKa 5.38 (Uncertain) |
| Farbe | White |
| Merck | 14,1512 |
| BRN | 1211465 |
| Hauptanwendungen | pharmaceutical (small molecule) |
| Kosmetik-Inhaltsstoffe Funktionen | UV ABSORBER |
| InChI | 1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3 |
| InChIKey | IUWVALYLNVXWKX-UHFFFAOYSA-N |
| SMILES | CCCCOC(=O)c1ccc(N)cc1 |
| LogP (Verteilungskoeffizient) | 2.870 |
| CAS Datenbank | 94-25-7(CAS DataBase Reference) |
| NIST chemische Informationen | Butamben(94-25-7) |
| EPA chemische Informationen | Butyl p-aminobenzoate (94-25-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Benzoic acid, 4-amino-, butyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Weitere Sicherheitsinformationen | IMAP assessments - Benzoic acid, 4-amino-, butyl ester: Human health tier I assessment |
| Brandgefahren | Flash point data for this chemical are not available. It is probably combustible. (NTP, 1992) |
| Brandpotenzial | Combustible when exposed to heat or flame. |
| Gesundheitsgefahren | SYMPTOMS: Symptoms of exposure to this compound may include sensitivity dermatitis, nausea, vomiting and methemoglobinemia. |
| Gefahrenübersicht | May cause tissue necrosis after injection, possible due to precipitation of crystals[HSDB] May cause methemoglobinemia and skin sensitization[CAMEO] An irritantMay cause skin sensitization[MSDSonline] |
| FDA-Anforderungen | Manufacturers, packers, and distributors of drug and drug products for human use are responsible for complying with the labeling, certification, and usage requirements as prescribed by the Federal Food, Drug, and Cosmetic Act, as amended (secs 201-902, 52 Stat. 1040 et seq., as amended21 U.S.C. 321-392). |
| Reaktive Gruppe | Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters |
| Reactivity Profile | N-BUTYL-P-AMINOBENZOATE is an aminophenyl ester derivative. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides. |
| Air and Water Reactions | May be sensitive to light and air. Insoluble in water. Slowly hydrolyzed when boiled in water. Also will hydrolyze under high and low pH conditions (NTP, 1992). |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Brandbekämpfung | A fire in your laboratory involving this chemical should be extinguished with a dry chemical, carbon dioxide or halon extinguisher. (NTP, 1992) |
| 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: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. |
| Entsorgungsverfahren | SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices. |
| 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) |
| Wechselwirkungen | These agents /cholinesterase inhibitors such as antimyasthenicscyclophosphamidedemecariumechothiophateneurotoxic insecticides, possibly including large quantities of topical malathionisoflurophatethiotepa/ may inhibit metabolism of ester derivativesabsorption of significant quantities of ester derivatives in patients receiving a cholinesterase inhibitor may lead to increased risk of toxicity. /Topical anesthetics/Metabolites of PABA-derivative topical anesthetics may antagonize antibacterial activity of sulfonamides, especially if the anesthetics are absorbed in significant quantities over prolonged periods of time. /Topical anesthetics/ |
| Unerwünschte Wirkungen | Methemoglobinemia - The presence of increased methemoglobin in the bloodthe compound is classified as secondary toxic effect |
| Non-Human Toxicity Excerpts | ...IN EPIDURAL MIXT...BEEN INCRIMINATED AS POTENTIAL CAUSE OF TISSUE NECROSIS & NEURITIS, POSSIBLY DUE TO CRYSTAL PRECIPITATION (DEPOT EFFECT). |
| Non-Human Toxicity Values | LD50 Mouse ip 67 mg/kg |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29224995 |
| RTECS-Nr. | DG1530000 |
| R-Sätze (R) | 36/37/38-43 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36/37-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrstoffdaten | 94-25-7(Hazardous Substances Data) |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3 |
Anwendungen & Verwendung
Verwenden
n-Butyl 4-aminobenzoate is used as pharmaceutical intermediate.