HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
trans-Hex-2-ensure
2-HEXENOIC ACID · (E)-2-Hexenoic acid · FEMA 3169 · FEMA NUMBER 3169 · 2E-6COOH · (E)-2-hexenoate · T2 HEXENOIC ACID · (2E)-hexenoicaci
Identifikatoren & physikalische Daten
| CAS No. | 1191-04-4 |
|---|---|
| Summenformel | C6H10O2 |
| Durchschnittliche Molmasse | 114,14 g/mol |
| Monoisotopische Masse | 114,06807956 g/mol |
| SMILES | CCC/C=C/C(=O)O |
| InChIKey | NIONDZDPPYHYKY-SNAWJCMRSA-N |
| PubChem CID | 5282707 |
| ChEMBL | CHEMBL2252747 |
| ChEBI | CHEBI:87721 |
| EC No. | 236-528-5 |
| DTXSID | DTXSID60884601 |
| Lokaler Name | trans-Hex-2-ensure |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 94,7 |
| Lipide | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103] |
| SpringerMaterials Properties | Density |
| Duftstoffe | Fragrance Ingredient (trans-2-Hexenoic acid) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Löslichkeit | slightlyInsoluble in waterChloroform (Slightly), Methanol (Slightly) |
| Siedepunkt | 217.00 °C. @ 760.00 mm Hg217 °C (lit.) |
| Schmelzpunkt | 28.00 to 34.00 °C. @ 760.00 mm Hg33-35 °C (lit.) |
| Physical Description | Solid |
| Dichte | 0.965 g/mL at 25 °C (lit.) |
| Dampfdichte | >1 (vs air) |
| Brechungsindex | n20/D 1.438(lit.) |
| FEMA | 3169 | TRANS-2-HEXENOIC ACID |
| Flammpunkt | >230 °F |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | powder to lump to clear liquid |
| pKa (Säurekonstante) | pK1:4.74 (25°C) |
| Farbe | White or Colorless to Light yellow |
| Wichte | 0.965 |
| Geruch | at 1.00 % in propylene glycol. powerful fruity sweet warm herbal |
| Geruchsart | fruity |
| Biologische Quelle | synthetic |
| JECFA Number | 1361 |
| BRN | 1720443 |
| InChI | 1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ |
| InChIKey | NIONDZDPPYHYKY-SNAWJCMRSA-N |
| SMILES | CCC\C=C\C(O)=O |
| LogP (Verteilungskoeffizient) | 1.87 |
| CAS Datenbank | 13419-69-7(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Hexenoic acid, (E)-(13419-69-7) |
| EPA chemische Informationen | 2-Hexenoic acid, (2E)- (13419-69-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1509 reports by companies from 5 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: 2-Hexenoic acid, (E)-2-Hexenoic acid, (2E)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Corr. 1C (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2829 8/PG 3 |
| Zollcode | 29161900 |
| R-Sätze (R) | 34 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 26-36/37/39-45-25 |
| Gefahrenklasse | 8Skin Corr. 1B |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Beschreibung
trans-2-Hexenoic acid has a pleasant fatty characteristic and is long-lasting. This substance may be synthesized by condensation of butyraldehyde with malonic acid.
Occurrence
Reported found in Japanese peppermint oil, apple, banana, bilberry, guava, pork fat, white wine, tea, starfruit, loquat and loganberry.
Herstellung & Synthese
synthetische
By condensation of butyraldehyde with malonic acid