HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Neodecanoic acid
2,5-dimethyl-2-ethylhexanoicacid · Hexanoic acid, 2-ethyl-2,5-dimethyl-
Identifikatoren & physikalische Daten
| CAS No. | 24353-79-5 |
|---|---|
| Summenformel | C10H20O2 |
| Durchschnittliche Molmasse | 172,26 g/mol |
| Monoisotopische Masse | 172,14632988 g/mol |
| SMILES | CCC(C)(CCC(C)C)C(=O)O |
| InChIKey | PKJSRUTWBDIWAR-UHFFFAOYSA-N |
| PubChem CID | 62817 |
| ChEMBL | CHEMBL3188877 |
| EC No. | 248-093-9 |
| DTXSID | DTXSID1058341 |
Chemische & physikalische Eigenschaften
| XLogP | 3,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 152 |
| Stoffklassen | Other Classes -> Organic Acids |
| LogP (Verteilungskoeffizient) | 3.6 (calculated) |
| Dichte | 0.92 (USCG, 1999) - Less dense than waterwill floatRelative density (water = 1): 0.910.913±0.06 g/cm3(Predicted) |
| Viscosity | 45 mm²/s at 20 °C |
| Löslichkeit | Solubility in water, g/100ml at 25 °C: 0.025 (very poor)Chloroform, Methanol |
| Flammpunkt | 201 °F (USCG, 1999)94 °C c.c. |
| Siedepunkt | 482 to 494 °F at 760 mmHg (USCG, 1999)243-253 °C262.1±8.0 °C(Predicted) |
| Schmelzpunkt | less than 104 °F (USCG, 1999)-39 °C |
| Dampfdichte | Relative vapor density (air = 1): 5.9 |
| Dampfdruck | 0.007 [mmHg]Vapor pressure, Pa at 50 °C: 29 (calculated) |
| Food Contact Substances | FCS -> FDA Cumulative Estimated Daily Intake (CEDI)FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| Physical Description | Neodecanoic acid is a colorless liquid. (USCG, 1999)CBI[CAMEO]COLOURLESS LIQUID. |
| Lagerbedingungen | Room Temperature |
| Aggregatzustand | Oil |
| pKa (Säurekonstante) | 4.86±0.50(Predicted) |
| Farbe | Clear Colourless |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 41.8% (499 of 1195) of reports.DangerH302 (12.8%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1195 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Neodecanoic acidNeodecanoic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Neodecanoic 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)REACH registered substance: Neodecanoic acid (EC: 248-093-9)Neodecanoic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Neodecanoic acid: Environment tier I assessment |
| Brandgefahren | Special Hazards of Combustion Products: Flammable toxic gas may be released, if thermally decomposed. (USCG, 1999)Combustible. Above 94 °C explosive vapour/air mixtures may be formed. |
| Gesundheitsgefahren | Irritating to eyes and respiratory tract in high concentrations. May cause hair disorder or damage. (USCG, 1999) |
| Gefahrenübersicht | Causes eye but not skin irritation in rabbitsNot a skin sensitizer in guinea pigsChanges in blood chemistry and histopathological changes of the thyroid, liver, and kidney observed in 3-month oral study of ratsNo adverse effects observed in 3-generation study of rats at doses up to 1,500 ppm dietary[IUCLID] A moderate skin and eye irritant in rabbits[EPA ChAMP: Hazard Characterization] Causes severe skin irritation and serious eye injuryBrief contact can causes second- and third-degree skin burnsVapors or mist causes severe eye and throat irritation and may cause injury to the eye and lung[CHRIS] May cause irritation[ExxonMobil MSDS] |
| Reaktive Gruppe | Acids, Carboxylic |
| Reactivity Profile | NEODECANOIC ACID is a carboxylic acid. Carboxylic acids donate hydrogen ions if a base is present to accept them. They react in this way with all bases, both organic (for example, the amines) and inorganic. Their reactions with bases, called "neutralizations", are accompanied by the evolution of substantial amounts of heat. Neutralization between an acid and a base produces water plus a salt. Carboxylic acids in aqueous solution and liquid or molten carboxylic acids can react with active metals to form gaseous hydrogen and a metal salt. Such reactions occur in principle for solid carboxylic acids as well, but are slow if the solid acid remains dry. Even "insoluble" carboxylic acids may absorb enough water from the air and dissolve sufficiently in it to corrode or dissolve iron, steel, and aluminum parts and containers. Carboxylic acids, like other acids, react with cyanide salts to generate gaseous hydrogen cyanide. The reaction is slower for dry, solid carboxylic acids. Insoluble carboxylic acids react with solutions of cyanides to cause the release of gaseous hydrogen cyanide. Flammable and/or toxic gases and heat are generated by the reaction of carboxylic acids with diazo compounds, dithiocarbamates, isocyanates, mercaptans, nitrides, and sulfides. Carboxylic acids, especially in aqueous solution, also react with sulfites, nitrites, thiosulfates (to give H2S and SO3), dithionites (SO2), to generate flammable and/or toxic gases and heat. Their reaction with carbonates and bicarbonates generates a harmless gas (carbon dioxide) but still heat. Like other organic compounds, carboxylic acids can be oxidized by strong oxidizing agents and reduced by strong reducing agents. These reactions generate heat. A wide variety of products is possible. Like other acids, carboxylic acids may initiate polymerization reactionslike other acids, they often catalyze (increase the rate of) chemical reactions. |
| Chemical Dangers | Reacts with strong oxidants. This generates fire and explosion hazard. Attacks metal. |
| Air and Water Reactions | Dust explosion is possible (USCG, 1999). Water insoluble. |
| Hazard Classes and Categories | Acute Tox. 4 (12.8%) |
| Brandbekämpfung | Fire Extinguishing Agents: Water spray, alcohol foam or dry chemical. (USCG, 1999)Use water spray, foam, powder, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water. |
| Erste-Hilfe-Maßnahmen | Fresh air, rest.Rinse and then wash skin with water and soap.Rinse with plenty of water (remove contact lenses if easily possible).Do NOT induce vomiting. Seek medical attention if you feel unwell. |
| Erste Hilfe | INHALATION: Use proper respiratory protection. Remove the victim from the exposure. Administer artificial respiration if breathing stops. Keep at rest. Call for prompt medical attention. |
| Sichere Lagerung | Separated from strong oxidants. Ventilation along the floor. Store in an area without drain or sewer access. |
| Freisetung ohne Brand | Neutralizing Agents for Acids and Caustics: Sodium bicarbonate or lime. (USCG, 1999) |
| Verschüttetes entsorgen | Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Do NOT let this chemical enter the environment. Collect leaking liquid in sealable plastic containers. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. |
| Eye Prevention | Wear safety spectacles. |
| Fire Prevention | NO open flames. Above 94 °C use a closed system and ventilation. |
| Inhalation Risk | No indication can be given about the rate at which a harmful concentration of this substance in the air is reached. |
| Skin Prevention | Protective gloves. |
| Exposure Prevention | PREVENT GENERATION OF MISTS! |
| Ingestion Prevention | Do not eat, drink, or smoke during work. |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns. |
| Signs and Symptoms | Redness. |
| ICSC Environmental Data | The substance is harmful to aquatic organisms. |
| Toxicity Data | LC50 (rat) > 3,000 mg/m3/6hr |
| Alarmwort | Warnung |
| Gefahrenhinweise | Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302 |
Anwendungen & Verwendung
Verwenden
2,5-Dimethyl-2-ethylhexanoic Acid is used in biological studies to evaluate environmental chemicals for estrogenicity.