HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Methyl-1-phenyl-2-propanol
DIMETHYL BENZYL CARBINOL · DMBC · Darocur 1173 · 2-Methyl-1-phenylpropan-2-ol · 1-PHENYL-2-METHYL-2-PROPANOL · FEMA 2393 · BENZYLDIMETHYLCARBINOL · surolene
Identifikatoren & physikalische Daten
| CAS No. | 100-86-7 |
|---|---|
| Summenformel | C10H14O |
| Durchschnittliche Molmasse | 150,22 g/mol |
| Monoisotopische Masse | 150,10446507 g/mol |
| SMILES | CC(C)(O)Cc1ccccc1 |
| InChIKey | RIWRBSMFKVOJMN-UHFFFAOYSA-N |
| PubChem CID | 7531 |
| ChEMBL | CHEMBL3183743 |
| ChEBI | CHEBI:195903 |
| EC No. | 202-896-0 |
| DTXSID | DTXSID1047601 |
| Lokaler Name | 2-Methyl-1-phenyl-2-propanol |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 112 |
| Dichte | 0.972-0.9770.974 g/mL at 25 °C(lit.) |
| Löslichkeit | Soluble in mineral oil, most fixed oils and propylene glycolinsoluble in waterSoluble (in ethanol)Chloroform (Sparingly), DMSO (Sparingly, Heated)Slightly soluble in water. |
| Siedepunkt | 214-216 °C94-96 °C10 mm Hg(lit.) |
| Schmelzpunkt | 24 °C23-25 °C(lit.) |
| Brechungsindex | 1.514-1.517 (as supercooled liquid)n20/D 1.514(lit.) |
| Physical Description | Colorless liquid or meltmp = 23-25 deg C[Alfa Aesar MSDS]SolidColourless to pale yellow viscous liquid or white crystalline solidWarm, herbaceous, floral aroma |
| Kovats Retention Index | 1124.61126.71140.91751.41753.91781 |
| Dampfdruck | 1hPa at 25℃ |
| FEMA | 2393 | ALPHA,ALPHA-DIMETHYLPHENETHYL ALCOHOL |
| Flammpunkt | 178 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 15.31±0.29(Predicted) |
| Aggregatzustand | Oil |
| Farbe | Colourless |
| Geruch | at 100.00 %. clean floral green rose cortex oily rhubarb |
| Geruchsart | floral |
| JECFA Number | 1653 |
| BRN | 1855608 |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C10H14O/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3 |
| InChIKey | RIWRBSMFKVOJMN-UHFFFAOYSA-N |
| SMILES | CC(C)(O)Cc1ccccc1 |
| LogP (Verteilungskoeffizient) | 1.87 at 25℃ |
| CAS Datenbank | 100-86-7(CAS DataBase Reference) |
| NIST chemische Informationen | Benzeneethanol, «alpha»,«alpha»-dimethyl-(100-86-7) |
| EPA chemische Informationen | .alpha.,.alpha.-Dimethylbenzeneethanol (100-86-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1866 reports by companies from 8 notifications to the ECHA C&L Inventory.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: Benzeneethanol, .alpha.,.alpha.-dimethyl-Regulation (EC) No 1831/2003 (amended)Status: Active Update: 30-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/213282-Methyl-1-phenyl-2-propanol: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Causes somnolence, coma, and gastritis in oral lethal-dose studies of rodents[RTECS] Safe when used as a flavoring agent in food[EC: EFSA] May cause irritationHarmful by ingestion[Alfa Aesar MSDS] See alpha-Methylbenzyl alcohol and Phenylethyl alcohol. |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Acute toxicity (Oral) - Category 4 |
| Unerwünschte Wirkungen | Neurotoxin - Acute solvent syndrome |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29062900 |
| RTECS-Nr. | SG8050000 |
| R-Sätze (R) | 22 |
| Toxizität | The acute oral LD50 in rats was reported as 1.35 g/kg (1.02-1.68 g/kg) (Moreno, 1973). The acute dermal LD50 in rabbits was reported as > 5 g/kg (Moreno, 1973). |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 23-24/25 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Occurrence
Reported found in cocoa.
Verwenden
2-Methyl-1-phenyl-2-propanol is used in confecting floral essences, such as lily, narcissus, jasmine and keiskei and other advanced floral essences. Its acetic ester has fresh fragrance so that it has especial value.
Herstellung & Synthese
synthetische
From acetone and benzyl magnesium chloride or benzyl magnesium bromide.