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Undecanoic Acid
UNDECANOIC ACID · FEMA 3245 · UNDECYLIC ACID · Hendecylic acid · UNDECYCLIC ACID · CARBOXYLIC ACID C11 · 11:0 · acid c-11
Identifikatoren & physikalische Daten
| CAS No. | 112-37-8 |
|---|---|
| Summenformel | C11H22O2 |
| Durchschnittliche Molmasse | 186,29 g/mol |
| Monoisotopische Masse | 186,16197994 g/mol |
| SMILES | CCCCCCCCCCC(=O)O |
| InChIKey | ZDPHROOEEOARMN-UHFFFAOYSA-N |
| PubChem CID | 8180 |
| ChEMBL | CHEMBL108030 |
| ChEBI | CHEBI:32368 |
| EC No. | 203-964-2 |
| DTXSID | DTXSID8021690 |
Chemische & physikalische Eigenschaften
| XLogP | 3,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 9 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 121 |
| Stoffklassen | Other Classes -> Organic Acids |
| Lipide | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Straight chain fatty acids [FA0101] |
| Kosmetika | Cosmetic ingredients (Undecanoic Acid) -> CIR (Cosmetic Ingredient Review)AntiseborrhoeicCleansingEmulsifying |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (Undecanoic acid) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | 4.42 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.891 (USCG, 1999) - Less dense than waterwill float0.9948 (20 °C/20 °C)0.89 g/cm3 (20℃) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | 0.0522 mg/mLInsoluble in watervery soluble in alcohol, chloroform, acetone(in ethanol)0.05g/l insoluble |
| Flammpunkt | greater than 230 °F (USCG, 1999)>230 °F |
| Siedepunkt | 442.2 °F at 160 mmHg (USCG, 1999)284 °C228 °C160 mm Hg(lit.) |
| Schmelzpunkt | 28-31 °C(lit.) |
| Brechungsindex | 1.4202 |
| FEMA | 3245 | UNDECANOIC ACID |
| Lagerbedingungen | room temp |
| Aggregatzustand | Low Melting Solid |
| pKa (Säurekonstante) | 4.79±0.10(Predicted) |
| Wichte | 0.9948 |
| Farbe | White to pale yellow |
| Geruch | at 100.00 %. waxy creamy cheese fatty coconut |
| Geruchsart | waxy |
| Biologische Quelle | synthetic |
| Explosionsgrenze | 0.6%(V) |
| JECFA Number | 108 |
| BRN | 1759287 |
| Henry-Konstante | 7.7×100 mol/(m3Pa) at 25℃, Yaws (2003) |
| Kosmetik-Inhaltsstoffe Funktionen | SURFACTANT - EMULSIFYINGANTI-SEBUMFRAGRANCESURFACTANT - CLEANSINGCLEANSING |
| InChI | 1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13) |
| InChIKey | ZDPHROOEEOARMN-UHFFFAOYSA-N |
| SMILES | CCCCCCCCCCC(O)=O |
| LogP (Verteilungskoeffizient) | 4.50 |
| CAS Datenbank | 112-37-8(CAS DataBase Reference) |
| NIST chemische Informationen | Undecanoic acid(112-37-8) |
| EPA chemische Informationen | Undecanoic acid (112-37-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 1.2% (2 of 167) of reports.WarningH315 (98.8%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 167 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Undecanoic acidUndecanoic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Undecanoic acid 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: 16-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/16828Undecanoic acid: 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 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Brandgefahren | Special Hazards of Combustion Products: Dust explosion is possible. (USCG, 1999) |
| Gesundheitsgefahren | May be harmful by inhalation, ingestion or skin absorption. Material is irritating to mucous membrane and upper respiratory tract. Causes eye and skin irritation. (USCG, 1999) |
| Gefahrenübersicht | A mild skin irritantCauses convulsions in intravenous lethal-dose studies of mice[RTECS] Causes severe skin irritation and serious eye injuryBrief contact can causes second- and third-degree skin burnsVapors, dust, or mist causes severe eye and throat irritation and may cause injury to the eye and lung[CHRIS] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Sigma-Aldrich MSDS] |
| Reaktive Gruppe | Acids, Carboxylic |
| Reactivity Profile | A weak carboxylic acid. Neutralizes bases with the evolution of substantial amounts of heat to produce water plus a salt. Reacts with solutions of cyanides to cause the release of gaseous hydrogen cyanide. Can generate flammable and/or toxic gases and heat by reaction with diazo compounds, dithiocarbamates, isocyanates, mercaptans, nitrides, and sulfides. Reacts in with aqueous solutions of nitrites and thiosulfates (to give H2S and SO3) and dithionites (to give SO2) and heat. Reaction with solutions of carbonates and bicarbonates generate a harmless gas (carbon dioxide) but still heat. Can be oxidized by strong oxidizing agents and reduced by strong reducing agents. These reactions generate heat. May initiate polymerization reactions. May serve as a catalyst. |
| Air and Water Reactions | Dust explosion is possible. (USCG, 1999). Insoluble in water. |
| Hazard Classes and Categories | Skin Irrit. 2 (98.8%) |
| Brandbekämpfung | Fire Extinguishing Agents Not to Be Used: Water may not be effective. |
| Erste Hilfe | INHALATION: Call for medical aid. Remove the victim to fresh air. If not breathing give artificial respiration. If breathing is difficult give oxygen. |
| Freisetung ohne Brand | Neutralizing Agents for Acids and Caustics: Sodium bicarbonate solution (USCG, 1999) |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns. |
| Toxizitätsübersicht | The CIR Expert Panel concluded that the following ingredients are safe in the present practices of use andconcentration described in the safety assessment when formulated to be non-irritating and non-sensitizing, which may be basedon a QRA...Undecanoic Acid...Safe for use in cosmetics, with qualifications |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29159080 |
| RTECS-Nr. | YQ2275000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
Undecanoic acid is a saturated fatty acid containing eleven carbons (C11:0). It is cytotoxic to certain filamentous fungi and is used to study fungal mechanisms of resistance. Undecanoic acid is also used to acylate larger molecules.
Occurrence
Occurs naturally in butter and in the oil of Artemisisa frigida Willd.; also reported found in the oils of Chamaecyparis pisifera Engl., wild thyme, Thymus marschollianus and coconut. Also reported found in apple, banana, sour cherry, lemon and mandarin peel oil, grapefruit juice, guava, grapes, papaya, many cheeses, milk powder, chicken and beef fat, cooked mutton, cured pork, beer, cognac, rum, whiskies, white wine, tea, coconut milk, beans, licorice, mango, mushrooms, rice, sake, wort, loquat, scallop and maté.
Verwenden
Intermediates of Liquid Crystals
Herstellung & Synthese
synthetische
Hendecanoic acid can be produced by reduction of Undecylenic acid, which is generally obtained from Castor oil.