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Icosansure
EICOSANOIC ACID · ARACHIC ACID · C20 · CAPRIC · Icosansure · ICOSANOIC ACID · arachidic · Eicosansαure
Identifikatoren & physikalische Daten
| CAS No. | 506-30-9 |
|---|---|
| Summenformel | C20H40O2 |
| Durchschnittliche Molmasse | 312,5 g/mol |
| Monoisotopische Masse | 312,30283051 g/mol |
| SMILES | CCCCCCCCCCCCCCCCCCCC(=O)O |
| InChIKey | VKOBVWXKNCXXDE-UHFFFAOYSA-N |
| PubChem CID | 10467 |
| ChEMBL | CHEMBL1173381 |
| ChEBI | CHEBI:28822 |
| EC No. | 208-031-3 |
| DTXSID | DTXSID1060134 |
| Lokaler Name | Icosansure |
Chemische & physikalische Eigenschaften
| XLogP | 8,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 18 |
| Schwere Atome | 22 |
| Formalladung | 0 |
| Komplexität | 226 |
| LogP (Verteilungskoeffizient) | 9.29 |
| Siedepunkt | 328.00 °C. @ 760.00 mm Hg328 °C |
| Schmelzpunkt | 75.4 °C74-76 °C(lit.) |
| Physical Description | LiquidOther Solid[Merck Index] White crystalline flakes[Alfa Aesar MSDS] |
| Ionization Efficiency | Positive1.252.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
| Kovats Retention Index | 2380236623592365.3377.8 |
| Collision Cross Section | 184.8 Ų [M-H]- [CCS Type: DTBuffer gas: N2Sample Type: Human bronchoalveolar lavage fluid (BALF)Dataset: Unambiguous Lipids]183.41 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]186.36 Ų [M-H]- [CCS Type: DTMethod: stepped-field]199.97 Ų [M+Na]+ [CCS Type: DT186.17 Ų [M-H]- [CCS Type: DT185.1 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]185.9 Ų [M-H]-185 Ų [M-H]- |
| Dichte | d4100 0.8240 |
| Dampfdruck | 0Pa at 25℃ |
| Brechungsindex | nD100 1.4250 |
| Flammpunkt | 110 °C |
| Lagerbedingungen | -20°C |
| Löslichkeit | chloroform: 50 mg/mL, clear, colorlesspractically insoluble |
| pKa (Säurekonstante) | 4.78±0.10(Predicted) |
| Aggregatzustand | Glistening Powder or Flakes |
| Farbe | White |
| Spezifische Wärmekapazität | Cp(crystal): 1.74 J/(g·K), at 25℃ |
| Merck | 14,764 |
| BRN | 1788211 |
| Henry-Konstante | 1.7×10-1 mol/(m3Pa) at 25℃, Abraham (2003) |
| Kosmetik-Inhaltsstoffe Funktionen | SURFACTANT - EMULSIFYINGSURFACTANT - CLEANSINGCLEANSINGOPACIFYING |
| InChI | 1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22) |
| InChIKey | VKOBVWXKNCXXDE-UHFFFAOYSA-N |
| SMILES | CCCCCCCCCCCCCCCCCCCC(O)=O |
| LogP (Verteilungskoeffizient) | 1.571 at 33℃ |
| CAS Datenbank | 506-30-9(CAS DataBase Reference) |
| NIST chemische Informationen | Eicosanoic acid(506-30-9) |
| EPA chemische Informationen | Eicosanoic acid (506-30-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 10.2% (29 of 285) of reports.WarningH315 (89.8%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (89.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (53%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 285 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 29 of 285 reports by companies.There are 5 notifications provided by 256 of 285 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: Eicosanoic acidEicosanoic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Eicosanoic 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: Cease Manufacture Update: 04-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/11014Eicosanoic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Eicosanoic acid: Environment tier I assessmentIMAP assessments - Eicosanoic acid: Human health tier I assessment |
| Gefahrenübersicht | n-Alkyl carboxylic acids: Category members demonstrate low acute oral, dermal, and inhalation toxicityLow potential to cause skin sensitizationLow repeated-dose toxicityLow or no reproductive or developmental toxicity[EPA ChAMP: Hazard Characterization] A skin and strong eye irritant[Alfa Aesar MSDS] |
| EPA Safer Chemical | Chemical: Eicosanoic acidGreen circle - The chemical has been verified to be of low concern based on experimental and modeled data. |
| Hazard Classes and Categories | Skin Irrit. 2 (89.8%)Eye Irrit. 2 (89.8%)STOT SE 3 (53%) |
| 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...Arachidic Acid...Safe for use in cosmetics, with qualifications |
| Wassergefährdungsklasse (WGK) | - |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29159000 |
| RTECS-Nr. | JX3780000 |
| R-Sätze (R) | 36/37/38-20/21/22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 24/25-36-26 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Occurrence
Arachidic acid is a saturated long-chain fatty acid and a minor constituent of peanut oil, coconut oil and corn oil.
Verwenden
Arachidic acid is used in the manufacture of pharmaceuticals, soaps, cosmetics, and food packaging because of its surfactant-like properties. Arachidic acid was also used for the dispersion of the monolayer. By addition of an appropriate amount of arachidic acid to a solution of [Eu(tta)3(phen)] in chloroform, stable monolayers consisting of [Eu(tta)3(phen)] and arachidic acid were obtained, and the [Eu(tta)3(phen)] were found to be dispersed homogeneously in the monolayer.
Herstellung & Synthese
synthetische
Eicosanoic acid is produced by catalytic hydrogenation of arachidonic acid. Arachidonic acid is obtained from food or by desaturation and chain elongation of the plant-rich essential fatty acid, linoleic acid.