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L-2-Hydroxy-4-methylvaleriansure
2-HYDROXY-3-METHYLPENTANOIC ACID · LEUCIC ACID · Hydroxyisocaproic acid · 2-HYDROXY-3-METHYLVALERIC ACID · (s)-pentanoicaci · L-a-Hydroxyisocaproic acid · (S)-(-)-2-HYDROXYISOCAPROIC ACID · L-HICA
Identifikatoren & physikalische Daten
| CAS No. | 13748-90-8 |
|---|---|
| Summenformel | C6H12O3 |
| Durchschnittliche Molmasse | 132,16 g/mol |
| Monoisotopische Masse | 132,07864424 g/mol |
| SMILES | CC(C)C[C@H](O)C(=O)O |
| InChIKey | LVRFTAZAXQPQHI-YFKPBYRVSA-N |
| PubChem CID | 83697 |
| ChEBI | CHEBI:44510 |
| EC No. | 237-329-6 |
| DTXSID | DTXSID80884643 |
| Lokaler Name | L-2-Hydroxy-4-methylvaleriansure |
Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 98,5 |
| Lipide | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Hydroxy fatty acids [FA0105] |
| LogP (Verteilungskoeffizient) | 0.710 |
| Schmelzpunkt | 78 - 80 °C78-80 °C(lit.) |
| Physical Description | Solid |
| Collision Cross Section | 126.06 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)] |
| Siedepunkt | 277.83°C (rough estimate) |
| Dichte | 1.0160 (rough estimate) |
| Brechungsindex | -26 ° (C=2, 1 %NaOH) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Aqueous Base (Slightly), DMSO (Sparingly), Water (Slightly)almost transparency |
| pKa (Säurekonstante) | 3.86±0.21(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| InChI | InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m0/s1 |
| InChIKey | LVRFTAZAXQPQHI-YFKPBYRVSA-N |
| SMILES | C(O)(=O)[C@@H](O)CC(C)C |
| LogP (Verteilungskoeffizient) | 0.710 |
| CAS Datenbank | 13748-90-8(CAS DataBase Reference) |
| EPA chemische Informationen | Pentanoic acid, 2-hydroxy-4-methyl-, (2S)- (13748-90-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.WarningH315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Pentanoic acid, 2-hydroxy-4-methyl-, (2S)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (66.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29181990 |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
L-Leucic Acid is a reagent in the synthesis of cryptophycins based macrocyclic depsipeptides which are used as tubulin inhibitors.