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1-Methylcyclohexan-1-carbonsure
1-METHYLCYCLOHEXANE-1-CARBOXYLIC ACID · 1-Methylcyclohexylcarboxylic acid · 1-methyl-cyclohexanecarboxylicaci · 1-METHYLCYCLOHEXANECARBOXYLIC ACID · SKL089 · METHYL-CYCLO-HEXANOICACID · 1-methyl-1-cyclohexanoicacid · 1-Carboxy-1-methylcyclohexane
Identifikatoren & physikalische Daten
| CAS No. | 1123-25-7 |
|---|---|
| Summenformel | C8H14O2 |
| Durchschnittliche Molmasse | 142,2 g/mol |
| Monoisotopische Masse | 142,09937969 g/mol |
| SMILES | CC1(C(=O)O)CCCCC1 |
| InChIKey | REHQLKUNRPCYEW-UHFFFAOYSA-N |
| PubChem CID | 70744 |
| EC No. | 214-371-3 |
| DTXSID | DTXSID10149979 |
| Lokaler Name | 1-Methylcyclohexan-1-carbonsure |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 134 |
| Schmelzpunkt | 36-39 °C(lit.) |
| Siedepunkt | 234 °C(lit.) |
| Dichte | 1.0037 (rough estimate) |
| Brechungsindex | 1.4600 (estimate) |
| Flammpunkt | 213 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Soluble in chloroform and methanol. |
| pKa (Säurekonstante) | pK1:5.13 (25°C) |
| Aggregatzustand | Solid |
| Farbe | Brown |
| BRN | 1859220 |
| InChI | InChI=1S/C8H14O2/c1-8(7(9)10)5-3-2-4-6-8/h2-6H2,1H3,(H,9,10) |
| InChIKey | REHQLKUNRPCYEW-UHFFFAOYSA-N |
| SMILES | C1(C)(C(O)=O)CCCCC1 |
| CAS Datenbank | 1123-25-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 27-02-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/12491Cyclohexanecarboxylic acid, 1-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (25%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29162000 |
| RTECS-Nr. | GU8585500 |
| Toxizität | mouse,LD50,intraperitoneal,860mg/kg (860mg/kg),BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)BEHAVIORAL: ATAXIA,Neuropharmacology. Vol. 24, Pg. 427, 1985. |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
1-Methyl-1-cyclohexanecarboxylic acid was used as internal standard during the determination of valproic acid metabolites. Also been used as an anticonvulsant drug and causes maturation of murine neuroblastoma cells in vitro. Used in the synthesis of p38 map kinase.