HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 637540Erstellt: 27. Oktober 2026
trans-2-Hydroxyzimtsure
TRANS-2-HYDROXYCINNAMIC ACID · 2-hydroxycinnamic acid, predominantly trans · 2-Coumaric acid · O-HYDROXYCINNAMIC ACID · O-CUMARIC ACID · O-COUMARIC ACID · COUMARIC ACID,2- · 2-Hydroxyzimtsure
https://huagongshe.com/de/chemical/637540
Identifikatoren & physikalische Daten
| CAS No. | 583-17-5 |
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| Summenformel | C9H8O3 |
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| Durchschnittliche Molmasse | 164,16 g/mol |
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| Monoisotopische Masse | 164,04734412 g/mol |
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| SMILES | O=C(O)/C=C/c1ccccc1O |
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| InChIKey | PMOWTIHVNWZYFI-AATRIKPKSA-N |
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| PubChem CID | 637540 |
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| ChEMBL | CHEMBL52564 |
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| ChEBI | CHEBI:18176 |
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| EC No. | 209-500-5 |
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| DTXSID | DTXSID10883240 |
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| Lokaler Name | trans-2-Hydroxyzimtsure |
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Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
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| Polarare Oberfläche (TPSA) | 57,5 |
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| H-Brücken-Donoren | 2 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 2 |
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| Schwere Atome | 12 |
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| Formalladung | 0 |
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| Komplexität | 186 |
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| Stoffklassen | Other Classes -> Organic Acids |
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| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
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| SpringerMaterials Properties | Crystal structure |
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| LogP (Verteilungskoeffizient) | 0.62 |
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| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
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| Physical Description | Off-white or beige powder[Acros Organics MSDS]Solid |
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| Collision Cross Section | 124.1 Ų [M+H-H2O]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)] |
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| Schmelzpunkt | 217 °C (dec.)(lit.) |
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| Siedepunkt | 231.61°C (rough estimate) |
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| Dichte | 1.1403 (rough estimate) |
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| Brechungsindex | 1.4500 (estimate) |
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| FEMA | 4700 | O-TRANS-COUMARIC ACID |
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| Lagerbedingungen | Inert atmosphere,Room Temperature |
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| Löslichkeit | DMSO (Slightly), Ethyl Acetate (Slightly)slightly soluble in water |
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| Aggregatzustand | Solid |
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| pKa (Säurekonstante) | pK1:4.614 (25°C) |
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| Farbe | Off-White |
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| BRN | 1100900 |
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| InChI | 1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+ |
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| InChIKey | PMOWTIHVNWZYFI-AATRIKPKSA-N |
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| SMILES | OC(=O)\C=C\c1ccccc1O |
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| LogP (Verteilungskoeffizient) | 2.43 |
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| CAS Datenbank | 614-60-8(CAS DataBase Reference) |
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| EPA chemische Informationen | (E)-o-Hydroxycinnamic acid (614-60-8) |
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Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 56.8% (104 of 183) of all reports.DangerH301 (26.2%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, 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 183 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Regulatorische Informationen | 2-Hydroxycinnamic acid: Does not have an individual approval but may be used under an appropriate group standard |
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| Gefahrenübersicht | An irritant[Acros Organics MSDS] See Cinnamic acid. |
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| Hazard Classes and Categories | Acute Tox. 3 (26.2%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| TSCA-Inventar-Status | TSCA listed |
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| UN-Transportnummer | UN 2811 6.1/PG 3 |
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| Zollcode | 2918.29.7500 |
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| RTECS-Nr. | GD9090000 |
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| R-Sätze (R) | 22-36/37/38 |
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| Gefahrensymbole | Xn,Xi |
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| Sicherheitshinweise (S) | 26-24/25-36 |
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| Gefahrenklasse | 6.1Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
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| Lagerklasse | 11 - Combustible Solids |
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