HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Heptyl-4-hydroxybenzoat
HEPTYLPARABEN · N-HEPTYL 4-HYDROXYBENZOATE · Nipaheptyl · stayprows7 · Staypro WS 7 · G-hydroxy acid ester · Hepty PHydroxybenzoate · HEPTYL 4-HYDROXYBENZOATE
Identifikatoren & physikalische Daten
| CAS No. | 1085-12-7 |
|---|---|
| Summenformel | C14H20O3 |
| Durchschnittliche Molmasse | 236,31 g/mol |
| Monoisotopische Masse | 236,1412445 g/mol |
| SMILES | CCCCCCCOC(=O)c1ccc(O)cc1 |
| InChIKey | ZTJORNVITHUQJA-UHFFFAOYSA-N |
| PubChem CID | 14138 |
| ChEMBL | CHEMBL3186719 |
| ChEBI | CHEBI:34788 |
| EC No. | 214-115-0 |
| DTXSID | DTXSID4022523 |
| Lokaler Name | Heptyl-4-hydroxybenzoat |
Chemische & physikalische Eigenschaften
| XLogP | 4,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 8 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 208 |
| LogP (Verteilungskoeffizient) | 4.83 |
| Lebensmittelzusatzstoffe | ANTIOXIDANT -> FDA Substance added to food |
| Löslichkeit | 0.02 mg/mL at 30 °CChloroform (Slightly), Methanol (Slightly)Soluble in alcohol, phenoxyethanol, propylene glycol. Insoluble in water. |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 49 - 51 °C46-51 °C |
| Physical Description | Solid |
| Ionization Efficiency | Positive0.752.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
| Siedepunkt | 338.77°C (rough estimate) |
| Dichte | 1.0717 (rough estimate) |
| Brechungsindex | 1.5800 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 8.23±0.15(Predicted) |
| Farbe | White to Off-White |
| InChI | 1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3 |
| InChIKey | ZTJORNVITHUQJA-UHFFFAOYSA-N |
| SMILES | CCCCCCCOC(=O)c1ccc(O)cc1 |
| LogP (Verteilungskoeffizient) | 4.830 |
| CAS Datenbank | 1085-12-7(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 4-hydroxy-, n-heptyl ester(1085-12-7) |
| EPA chemische Informationen | Benzoic acid, 4-hydroxy-, heptyl ester (1085-12-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): 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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 4-hydroxy-, heptyl ester |
| Weitere Sicherheitsinformationen | IMAP assessments - Parabens: Environment tier II assessment |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29182900 |
| RTECS-Nr. | DH2202000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 37/39-26-37 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Heptyl 4-hydroxybenzoate is a preservative and antimicrobial agent. It is very slightly soluble in water. It may be used in fermented malt beverages to inhibit microbial spoilage and is permitted in beer. It is also termed n-heptyl-para-hydroxybenzoate.