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Pimelinsure
HEPTANEDIOIC ACID · Pimelate · PimeL · heptanedioate · 6-carboxyhexanoate · 1,5-PENTANEDICARBOXYLIC ACID · NSC-30112 · PiMelic aci
Identifikatoren & physikalische Daten
| CAS No. | 111-16-0 |
|---|---|
| Summenformel | C7H12O4 |
| Durchschnittliche Molmasse | 160,17 g/mol |
| Monoisotopische Masse | 160,07355886 g/mol |
| SMILES | O=C(O)CCCCCC(=O)O |
| InChIKey | WLJVNTCWHIRURA-UHFFFAOYSA-N |
| PubChem CID | 385 |
| ChEMBL | CHEMBL1235351 |
| ChEBI | CHEBI:30531 |
| EC No. | 203-840-8 |
| DTXSID | DTXSID5021598 |
| Lokaler Name | Pimelinsure |
Chemische & physikalische Eigenschaften
| XLogP | 0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 74,6 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 125 |
| Stoffklassen | Other Classes -> Organic Acids |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Lipide | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117] |
| SpringerMaterials Properties | Boiling point |
| LogP (Verteilungskoeffizient) | 0.61 |
| Plasticizers | Plasticizer |
| Löslichkeit | 50.0 mg/mLethanol: 0.1 g/mL, clear to very faintly hazy25 g/L (13 ºC) |
| Siedepunkt | 342.00 °C. @ 760.00 mm Hg212 °C10 mm Hg(lit.) |
| Schmelzpunkt | 103 - 106 °C103-105 °C(lit.) |
| Physical Description | Other Solid[Merck Index] White powder[Alfa Aesar MSDS] |
| Dissociation Constants | 4.51 (at 25 °C) |
| Collision Cross Section | 129.29 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]130.9 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]134.7 Ų [M-2H+Na]- |
| Dichte | 1,329 g/cm3 |
| Brechungsindex | 1.4352 (estimate) |
| Flammpunkt | 212°C/10mm |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 4.71(at 25℃) |
| Farbe | White to slightly beige |
| pH | 3.77(1 mM solution)3.25(10 mM solution)2.74(100 mM solution) |
| Merck | 14,7431 |
| BRN | 1210024 |
| Henry-Konstante | 2.6×107 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| Stabilität | Stable. Incompatible with oxidizing agents, bases. Combustible. |
| Kosmetik-Inhaltsstoffe Funktionen | PLASTICISER |
| InChI | 1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) |
| InChIKey | WLJVNTCWHIRURA-UHFFFAOYSA-N |
| SMILES | OC(=O)CCCCCC(O)=O |
| LogP (Verteilungskoeffizient) | 0.610 |
| CAS Datenbank | 111-16-0(CAS DataBase Reference) |
| NIST chemische Informationen | Heptanedioic acid(111-16-0) |
| EPA chemische Informationen | Heptanedioic acid (111-16-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 3.9% (7 of 179) of reports.WarningH315 (27.9%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 179 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Heptanedioic acidHeptanedioic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Heptanedioic 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)Status: Active Update: 27-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23725Pimelic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Gefahrenübersicht | A skin and strong eye irritant[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (27.9%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29171990 |
| RTECS-Nr. | TK3677000 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | LD50 orally in Rabbit: 7000 mg/kg |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
Anwendungen & Verwendung
Beschreibung
Pimelic acid is the organic compound with the formula HO2C(CH2)5CO2H which has been synthesized from cyclohexanone and from salicylic acid. In the former route, the additional carbon is supplied by dimethyloxalate, which reacts with the enolate.This acid (heptanedioic acid), from the Greek pimelh (pimele fat), as adipic acid, was isolated from oxidized fats. It was obtained in 1884 by Ganttner F et al. as a product of ricinoleic acid (hydroxylated oleic acid) from castor oil.
Verwenden
The major uses of pimelic acid are in plasticizers and polymers.