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2-Methoxybenzaldehyd
2-METHOXYBENZALDEHYDE · O-METHOXYBENZALDEHYDE · ortho-anisaldehyde · 2-ANISALDEHYDE · o-Anisaldehyde, 98% 100GR · o-Anisaldehyde：2-Methoxybenzaldehyde · Nc 064 · Nsc 58960
Identifikatoren & physikalische Daten
| CAS No. | 135-02-4 |
|---|---|
| Summenformel | C8H8O2 |
| Durchschnittliche Molmasse | 136,15 g/mol |
| Monoisotopische Masse | 136,0524295 g/mol |
| SMILES | COc1ccccc1C=O |
| InChIKey | PKZJLOCLABXVMC-UHFFFAOYSA-N |
| PubChem CID | 8658 |
| ChEMBL | CHEMBL396295 |
| ChEBI | CHEBI:172139 |
| EC No. | 205-171-7 |
| DTXSID | DTXSID1051690 |
| Lokaler Name | 2-Methoxybenzaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 112 |
| Stoffklassen | Other Classes -> Benzaldehydes |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Duftstoffe | Fragrance Ingredient (o-Methoxybenzaldehyde) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | 1.72 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Soluble in water and propylene glycolSoluble (in ethanol)Solubility Slightly soluble in watersoluble in ethanolinsoluble |
| Siedepunkt | 238.00 °C. @ 760.00 mm Hg238 °C(lit.) |
| Schmelzpunkt | 39 °C34-40 °C(lit.) |
| Dampfdruck | 0.12 [mmHg] |
| Physical Description | Light yellow solidified mass or fragmentsmp = 34-40 deg C[Sigma-Aldrich MSDS]Light yellow solidSweet powdery hawthorn, vanilla and almond aroma |
| Ionization Efficiency | Positive1.182.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
| Dichte | 1.127 g/mL at 25 °C(lit.) |
| Brechungsindex | 1.5608 |
| FEMA | 4077 | O-ANISALDEHYDE |
| Flammpunkt | 244 °F |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | Low Melting Crystalline Mass |
| Farbe | Light yellow to pale brown |
| Wichte | 1.127 |
| Geruch | at 10.00 % in propylene glycol. sweet powdery hawthorn guaiacol vanilla acetophenone almond |
| Geruchsart | anisic |
| Biologische Quelle | synthetic |
| JECFA Number | 2062 |
| BRN | 606301 |
| Henry-Konstante | 1.0×101 mol/(m3Pa) at 25℃, Ji et al. (2008) |
| Hauptanwendungen | Battery, hair dyes, bird repellents, cosmetics, antibacterial, antipyretic |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3 |
| InChIKey | PKZJLOCLABXVMC-UHFFFAOYSA-N |
| SMILES | [H]C(=O)c1ccccc1OC |
| LogP (Verteilungskoeffizient) | 1.72 |
| CAS Datenbank | 135-02-4(CAS DataBase Reference) |
| NIST chemische Informationen | Benzaldehyde, 2-methoxy-(135-02-4) |
| EPA chemische Informationen | Benzaldehyde, 2-methoxy- (135-02-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 0.2% (3 of 1457) of reports.WarningH315 (99.8%): 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 1457 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzaldehyde, 2-methoxy-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)2-Methoxybenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Benzaldehyde, 2-methoxy-: Human health tier I assessment |
| Gefahrenübersicht | Causes lacrimation, somnolence, and changes in salivary glands in oral lethal-dose studies of mice[RTECS] An irritant[Sigma-Aldrich MSDS] See Benzaldehyde. |
| Hazard Classes and Categories | Skin Irrit. 2 (99.8%) |
| F | 9-23 |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29124900 |
| RTECS-Nr. | BZ2610000 |
| R-Sätze (R) | 36/37/38-36/38 |
| Toxizität | LD50 orally in Rabbit: 2500 mg/kg LD50 dermal Rabbit > 5000 mg/kg |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Beschreibung
o-Methoxybenzaldehyde has a faint, sweet, floral odor. It blends well with cassia. It has a spice-like flavor, quite bitter above 30 - 40 ppm. May be prepared from salicylaldehyde and dimethyl sulfate in weak alkaline solution.
Occurrence
Reported found in Cassia oil, cinnamon bark, and Cinnamon bark oil (Cinnamomum zeylanicum Blume), Sri Lanka (0.09–0.15%)
Verwenden
Intermediate.