HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2,2-Dimethylvaleriansure
2,2-DIMETHYLPENTANOIC ACID · Nsc61983 · NEOHEPTANOIC ACID · RARECHEM AH CK 0091 · TIMTEC-BB SBB007765 · Dimethylvalericacid · DIMETHYLVALERIANICACID · a,a-dimethylvalericacid
Identifikatoren & physikalische Daten
| CAS No. | 1185-39-3 |
|---|---|
| Summenformel | C7H14O2 |
| Durchschnittliche Molmasse | 130,18 g/mol |
| Monoisotopische Masse | 130,09937969 g/mol |
| SMILES | CCCC(C)(C)C(=O)O |
| InChIKey | ZRYCZAWRXHAAPZ-UHFFFAOYSA-N |
| PubChem CID | 14455 |
| ChEMBL | CHEMBL4871957 |
| ChEBI | CHEBI:180000 |
| EC No. | 214-682-4 |
| DTXSID | DTXSID70152141 |
| Lokaler Name | 2,2-Dimethylvaleriansure |
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 | 9 |
| Formalladung | 0 |
| Komplexität | 105 |
| Lipide | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102] |
| SpringerMaterials Properties | Density |
| Schmelzpunkt | -55.77°C (estimate) |
| Siedepunkt | 200-205°C |
| Dichte | 0.918 g/mL at 20 °C (lit.) |
| Brechungsindex | n20/D 1.422 |
| Flammpunkt | 200-205°C |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | clear liquid |
| pKa (Säurekonstante) | pK1:4.969 (25°C) |
| Farbe | Colorless to Light yellow to Light orange |
| BRN | 1747703 |
| InChI | 1S/C7H14O2/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3,(H,8,9) |
| InChIKey | ZRYCZAWRXHAAPZ-UHFFFAOYSA-N |
| SMILES | CCCC(C)(C)C(O)=O |
| CAS Datenbank | 1185-39-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Corr. 1C (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3265 8/PG 3 |
| Zollcode | 2915.60.5000 |
| RTECS-Nr. | YV6487500 |
| R-Sätze (R) | 34 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 26-36/37/39-45 |
| Gefahrenklasse | 8Skin Corr. 1B |
| Verpackungsgruppe | II |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
2,2-Dimethylvaleric acid may be employed as internal standard for the liquid chromatography-mass spectrometric determination of 2,2-dimethylbutyrate (DMB) in rat plasma.