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4-Methoxybenzylalkohol
(4-METHOXYPHENYL)METHANOL · ANISYL ALCOHOL · PMBOH · ANISE ALCOHOL · ANISIC ALCOHOL · FEMA 2099 · P-ANISYL ALCOHOL · P-ANISIC ALCOHOL
Identifikatoren & physikalische Daten
| CAS No. | 105-13-5 |
|---|---|
| Summenformel | C8H10O2 |
| Durchschnittliche Molmasse | 138,16 g/mol |
| Monoisotopische Masse | 138,06807956 g/mol |
| SMILES | COc1ccc(CO)cc1 |
| InChIKey | MSHFRERJPWKJFX-UHFFFAOYSA-N |
| PubChem CID | 7738 |
| ChEMBL | CHEMBL294431 |
| ChEBI | CHEBI:193647 |
| EC No. | 203-273-6 |
| DTXSID | DTXSID6044357 |
| Lokaler Name | 4-Methoxybenzylalkohol |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 29,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 85 |
| LogP (Verteilungskoeffizient) | 1.10 |
| Dichte | 1.107-1.1151.108 @25 °C1.113 g/mL at 25 °C (lit.) |
| Löslichkeit | 2 mg/mL at 20 °Cinsoluble in waterpoorly soluble in glycols, glycerolsoluble in organic solvents, oilsmiscible above 20� (in ethanol)alcohol: freely soluble |
| Siedepunkt | 259.00 to 260.00 °C. @ 760.00 mm Hg259 °C259.1 °C @760 [mm Hg]259 °C (lit.) |
| Schmelzpunkt | 24 - 25 °C22-25 °C (lit.) |
| Dampfdruck | 0.0038 [mmHg]0.24-0.53Pa at 25℃ |
| Brechungsindex | 1.540-1.547n20/D 1.544(lit.) |
| Physical Description | Liquidmp = 24-25 deg C[Merck Index] White liquid or low-melting solidmp = 22-25 deg C[Alfa Aesar MSDS]colourless to slightly yellow liquid or opaque crystalline mass with a mild, sweet, floral odour |
| Kovats Retention Index | 1246.812701242124412671249127312791278129512771282130313041307130813121284129012752290226823052302 |
| FEMA | 2099 | ANISYL ALCOHOL |
| Flammpunkt | 230 °F |
| Lagerbedingungen | -20°C |
| Aggregatzustand | Liquid After Melting |
| pKa (Säurekonstante) | 14.43±0.10(Predicted) |
| Wichte | 1.108 |
| Farbe | Clear colorless to yellow |
| pH | 6.3 (10g/l, H2O, 20℃) |
| Geruch | at 100.00 %. sweet powdery hawthorn lilac rose floral hyacinth |
| Geruchsart | powdery |
| Biologische Quelle | synthetic |
| Explosionsgrenze | 0.9-7.3%(V) |
| Merck | 14,665 |
| JECFA Number | 871 |
| BRN | 636654 |
| Hauptanwendungen | cleaning productscosmeticsenvironmentalflavors and fragrancesfood and beveragespersonal care |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3 |
| InChIKey | MSHFRERJPWKJFX-UHFFFAOYSA-N |
| SMILES | COc1ccc(CO)cc1 |
| LogP (Verteilungskoeffizient) | -0.08-1.05 at 24-27℃ |
| CAS Datenbank | 105-13-5(CAS DataBase Reference) |
| NIST chemische Informationen | Benzenemethanol, 4-methoxy-(105-13-5) |
| EPA chemische Informationen | 4-Methoxybenzenemethanol (105-13-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (97.3%): Harmful if swallowed [Warning Acute toxicity, oral]H317 (95.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]H318 (91.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2001 reports by companies from 21 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: Benzenemethanol, 4-methoxy-Hazard Traits - Fragrance AllergenAuthoritative List - Annex III of the EU Cosmetics Regulation No. 1223/2009 - Fragrance AllergensReport - if present in a rinse-off cosmetic product at a concentration at or above 0.01 percent (100 parts per million) or in a leave-on cosmetic product at a concentration at or above 0.001 percent (10 parts per million)Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Benzenemethanol, 4-methoxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenemethanol, 4-methoxy- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 03-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16802Status: Active Update: 25-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/121254-Methoxybenzyl alcohol: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Benzenemethanol, 4-methoxy-: Human health tier II assessmentIMAP assessments - Benzenemethanol, 4-methoxy-: Environment tier I assessment |
| Gefahrenübersicht | A moderate skin irritantOral LD50 (rat) = 1,200 uL/kg[RTECS] Included in list of established contact allergens in humans[EC: Scientific Committee on Consumer Safety: Fragrance allergens in cosmetic products (2011)] Safe when used as a flavoring agent in food[JECFA] May cause serious eye injuryHarmful by ingestion[ECHA REACH Registrations] A skin and strong eye irritantToxic by ingestion[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (97.3%)Skin Sens. 1B (95.5%)Eye Dam. 1 (91.5%)Acute toxicity - category 4Eye irritation - category 2ASkin sensitisation - category 1 |
| Protective Action Criteria (PAC) | 4.0 [mg/m3]44 [mg/m3]260 [mg/m3] |
| Unerwünschte Wirkungen | Skin Sensitizer - An agent that can induce an allergic reaction in the skin. |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN1230 - class 3 - PG 2 - Methanol, solution |
| Zollcode | 29094990 |
| RTECS-Nr. | DO8925000 |
| R-Sätze (R) | 22-36/37/38-63-62-41-37/38-20/21/22 |
| Toxizität | LD50 orally in rats: 1.2 ml/kg (Woodart) |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-45-36/37/39 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2Skin Sens. 1B |
Anwendungen & Verwendung
Occurrence
Reported found in anise (Pimpinella anisum L.), honey, Bourbon vanilla (Vanilla planifolia Andrews), Tahiti vanilla (Vanilla tahitensis Moore), Illicium verum and tomato.
Herstellung & Synthese
synthetische
By reduction from anisic aldehyde