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HCID 1245Erstellt: 26. Oktober 2026
Vanillylmandelic Acid
VANILLYLMANDELIC ACID · VANILMANDELIC ACID · Vanilinmandelic Aci · VANILLOMANDELIC ACID · DL-Vanillylmandelic acid · VANILLYLMANDELIC ACID extrapure · 3-METHOXY-4-HYDROXY MANDELIC ACID · DL-3-METHOXY-4-HYDROXYMANDELIC ACID
https://huagongshe.com/de/chemical/1245
Identifikatoren & physikalische Daten
| CAS No. | 2394-20-9 |
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| Summenformel | C9H10O5 |
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| Durchschnittliche Molmasse | 198,17 g/mol |
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| Monoisotopische Masse | 198,05282342 g/mol |
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| SMILES | COc1cc(C(O)C(=O)O)ccc1O |
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| InChIKey | CGQCWMIAEPEHNQ-UHFFFAOYSA-N |
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| PubChem CID | 1245 |
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| ChEMBL | CHEMBL1256396 |
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| ChEBI | CHEBI:20106 |
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| EC No. | 200-224-0 |
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| DTXSID | DTXSID10861583 |
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Chemische & physikalische Eigenschaften
| XLogP | -0,2 |
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| Polarare Oberfläche (TPSA) | 87 |
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| H-Brücken-Donoren | 3 |
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| H-Brücken-Akzeptoren | 5 |
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| Frei drehbare Bindungen | 3 |
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| Schwere Atome | 14 |
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| Formalladung | 0 |
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| Komplexität | 205 |
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| LogP (Verteilungskoeffizient) | 0.84 |
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| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
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| Aromastoffe | EU Flavoring substances |
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| Löslichkeit | Sparingly soluble in waterSparingly soluble (in ethanol)H2O: ~50 mg/mL |
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| Physical Description | Pale yellow powderSweet vanilla aroma |
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| Collision Cross Section | 143.5 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]140.9 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]130.6 Ų [M-H]- |
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| Schmelzpunkt | 132-134 °C (dec.)(lit.) |
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| Siedepunkt | 295.48°C (rough estimate) |
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| Dichte | 1.3180 (rough estimate) |
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| Brechungsindex | 1.4717 (estimate) |
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| Lagerbedingungen | 2-8°C |
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| Aggregatzustand | powder |
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| Farbe | white to off-white |
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| CAS Datenbank | 2394-20-9(CAS DataBase Reference) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (97.5%): 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
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| Regulatorische Informationen | Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Benzeneacetic acid, .alpha.,4-dihydroxy-3-methoxy-: Does not have an individual approval but may be used under an appropriate group standard |
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| Hazard Classes and Categories | Skin Irrit. 2 (97.5%) |
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| F | 10-23 |
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| Wassergefährdungsklasse (WGK) | 3 |
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| R-Sätze (R) | 36/37/38 |
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| Gefahrensymbole | Xi |
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| Sicherheitshinweise (S) | 26-36 |
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