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Tolualdehyd
TOLUALDEHYDE · tolyl · TOLUALDEHYDES · ar-Tolualdehyde · METHYLBENZALDEHYDE · tolualdehydes, mixture · TOLUALDEHYDES USP/EP/BP · TOLUALDEHYDES (MIXED O,M,P)
Identifikatoren & physikalische Daten
| CAS No. | 1334-78-7 |
|---|---|
| Summenformel | C8H8O |
| Durchschnittliche Molmasse | 120,15 g/mol |
| Monoisotopische Masse | 120,05751488 g/mol |
| SMILES | Cc1ccccc1C=O |
| InChIKey | BTFQKIATRPGRBS-UHFFFAOYSA-N |
| PubChem CID | 10722 |
| ChEMBL | CHEMBL1487138 |
| ChEBI | CHEBI:27434 |
| EC No. | 208-452-2 |
| DTXSID | DTXSID1022051 |
| Lokaler Name | Tolualdehyd |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 98,7 |
| Stoffklassen | Other Classes -> Benzaldehydes |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP (Verteilungskoeffizient) | log kow = 2.26 |
| Dichte | 1.0386 at 66 °F (NTP, 1992) - Denser than waterwill sink1.0328 g/cu cm at 20 °C0.9651 (rough estimate) |
| Aromastoffe | EU Flavoring substances |
| Color/Form | Liquid |
| Löslichkeit | less than 1 mg/mL at 68 °F (NTP, 1992)Slightly soluble in watersoluble in carbon tetrachloride, ethanol, ethyl ether, benzenevery soluble in acetone |
| Flammpunkt | 153 °F (NTP, 1992) |
| Siedepunkt | 392 to 396 °F at 760 mmHg (NTP, 1992)200 °CBP: 94 °C at 10 mm Hg200.00 to 201.00 °C. @ 760.00 mm Hg164.15°C (rough estimate) |
| Schmelzpunkt | < 25 °C |
| Dampfdruck | 1 mmHg at 140 °F8.0 mmHg at 163 °F26.0 mmHg at 207 °F (NTP, 1992)0.33 [mmHg] |
| Brechungsindex | Index of refraction: 1.5423 at 19 °C/alpha1.5650 at 19 °C/beta1.5798 at 19 °C/gammaIndex of refraction: 1.5462 at 20 °C/DIndex of refraction: 1.5430 at 25 °C/D1.549 at 19 °C/D1.4800 (estimate) |
| FEMA | 3068 | TOLUALDEHYDES (MIXED O,M,P) |
| Geruch | at 1.00 % in dipropylene glycol. sweet cherry chemical coumarin powdery |
| Geruchsart | fruity |
| JECFA Number | 866 |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| LogP (Verteilungskoeffizient) | 2.26 |
| EPA chemische Informationen | Methylbenzaldehyde (1334-78-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (64.1%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 78 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzaldehyde, 2-methyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Benzaldehyde, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Brandgefahren | This chemical is combustible. (NTP, 1992) |
| Gesundheitsgefahren | SYMPTOMS: Symptoms of exposure to this compound may include irritation. |
| Gefahrenübersicht | Tolualdehydes demonstrate skin irritation in rabbits and skin sensitization in guinea pigsLow orders of oral and dermal acute toxicityNo evidence of skin sensitization using dilute solutions of tolualdehydes on human volunteers[HSDB] May cause irritation[NTP] An irritantHarmful by ingestion[Alfa Aesar MSDS] See Benzaldehyde. |
| Reaktive Gruppe | Aldehydes |
| Reactivity Profile | O-TOLUALDEHYDE is incompatible with strong bases and strong reducing agents. It is also incompatible with strong oxidizers. It may react with ketones, sulfuric acid, nitric acid, caustics and ammonia. (NTP, 1992). |
| Air and Water Reactions | Insoluble in water. |
| Hazard Classes and Categories | Acute Tox. 4 (64.1%) |
| Brandbekämpfung | Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. A water spray may also be used. (NTP, 1992) |
Anwendungen & Verwendung
Occurrence
Reported found in roasted nuts, tomato, cooked beef, beef fat, cider, coffee, tea and elderberry juice.
Verwenden
Perfumes, pharmaceutical and dyestuff intermediate, flavoring agent.
Herstellung & Synthese
synthetische
By oxidation of o-, m-, or p-xylene (chemical or electrolytical oxidation).