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Methylhydrogenadipat
6-Methoxy-6-oxohexanoic acid · ADIPIC ACID MONOMETHYL ESTER · Adipic acid monometh · NSC55113 · NSC 55113 · NSC-55113 · METHYL ADIPATE · Methyladipinate
Identifikatoren & physikalische Daten
| CAS No. | 627-91-8 |
|---|---|
| Summenformel | C7H12O4 |
| Durchschnittliche Molmasse | 160,17 g/mol |
| Monoisotopische Masse | 160,07355886 g/mol |
| SMILES | COC(=O)CCCCC(=O)O |
| InChIKey | UOBSVARXACCLLH-UHFFFAOYSA-N |
| PubChem CID | 12328 |
| ChEMBL | CHEMBL3183809 |
| ChEBI | CHEBI:70855 |
| EC No. | 211-019-0 |
| DTXSID | DTXSID9044451 |
| Lokaler Name | Methylhydrogenadipat |
Chemische & physikalische Eigenschaften
| XLogP | 0,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 141 |
| Stoffklassen | Other Classes -> Other Organic Compounds |
| SpringerMaterials Properties | Boiling point |
| Physical Description | LiquidClear light yellow viscous liquidmp = 7-9 deg C[Sigma-Aldrich MSDS]Solid |
| Schmelzpunkt | 7-9 °C (lit.) |
| Siedepunkt | 162 °C/10 mmHg (lit.) |
| Dichte | 1.081 g/mL at 25 °C (lit.) |
| Dampfdruck | 1.48Pa at 25℃ |
| Brechungsindex | n20/D 1.441(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Sparingly), Methanol (Slightly)Not miscible or difficult to mix with water. |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 4.69±0.10(Predicted) |
| Farbe | Clear colorless |
| BRN | 1766411 |
| InChI | 1S/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9) |
| InChIKey | UOBSVARXACCLLH-UHFFFAOYSA-N |
| SMILES | COC(=O)CCCCC(O)=O |
| LogP (Verteilungskoeffizient) | 0.500 (est) |
| CAS Datenbank | 627-91-8(CAS DataBase Reference) |
| NIST chemische Informationen | Hexanedioic acid, monomethyl ester(627-91-8) |
| EPA chemische Informationen | Monomethyl adipate (627-91-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 93% (40 of 43) of all reports.Not ClassifiedAggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Hexanedioic acid, monomethyl esterHexanedioic acid, 1-methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanedioic acid, 1-methyl ester 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: Active Update: 04-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23780Hexanedioic acid, monomethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | May cause irritation[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29171290 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25-36-26 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
Methyl hydrogen adipate is a useful synthetic intermediate. It can be used to prepare 1,3,4-thiadiazole hydroxamic acid derivatives as novel histone deacetylase inhibitors which show potential antitumor activities. It can be also used to synthesize mannose-linked biphenylylacetic acid derivatives as novel inhibitors of selectin-mediated cell adhesion.