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4-Essigsäure-4-methylphenylester
FEMA 3073 · Paracresyl acetate · 4-METHYL PHENYL ACETATE · Narceol · narcelo · p-cresyl · p-Tolylacetat · p-Toylacetate
Identifikatoren & physikalische Daten
| CAS No. | 140-39-6 |
|---|---|
| Summenformel | C9H10O2 |
| Durchschnittliche Molmasse | 150,17 g/mol |
| Monoisotopische Masse | 150,06807956 g/mol |
| SMILES | CC(=O)Oc1ccc(C)cc1 |
| InChIKey | CDJJKTLOZJAGIZ-UHFFFAOYSA-N |
| PubChem CID | 8797 |
| ChEMBL | CHEMBL501246 |
| ChEBI | CHEBI:9627 |
| EC No. | 205-413-1 |
| DTXSID | DTXSID0046567 |
| Lokaler Name | 4-Essigsäure-4-methylphenylester |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 134 |
| LogP (Verteilungskoeffizient) | 2.11 |
| Dichte | 1.044-1.0521.047 g/mL at 25 °C(lit.) |
| Löslichkeit | slightly soluble in watersoluble in oilsmiscible (in ethanol)Insoluble in water1.195g/L at 25℃ |
| Siedepunkt | 208.00 to 212.00 °C. @ 760.00 mm Hg208-212 °C210-211 °C(lit.) |
| Dampfdruck | 0.16 [mmHg]21.864Pa at 25℃ |
| Brechungsindex | 1.499-1.503n20/D 1.501(lit.) |
| Physical Description | Colorless liquid[Sigma-Aldrich MSDS]Clear, colourless liquid, strong floral odour |
| Kovats Retention Index | 114211461135.91136.511511142.411501171.4116616701722.31722.91741168417001713.7 |
| Schmelzpunkt | 48.5 °C |
| FEMA | 3073 | P-TOLYL ACETATE |
| Flammpunkt | 194 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to lump to clear liquid |
| Wichte | 1.052 (20/4℃) |
| Farbe | White or Colorless to Almost white or Almost colorless |
| Geruch | at 1.00 % in dipropylene glycol. narcissus phenolic animal |
| Geruchsart | floral |
| JECFA Number | 699 |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3 |
| InChIKey | CDJJKTLOZJAGIZ-UHFFFAOYSA-N |
| SMILES | CC(=O)Oc1ccc(C)cc1 |
| LogP (Verteilungskoeffizient) | 2.11 at 25℃ |
| CAS Datenbank | 140-39-6(CAS DataBase Reference) |
| NIST chemische Informationen | Acetic acid, 4-methylphenyl ester(140-39-6) |
| EPA chemische Informationen | Acetic acid, 4-methylphenyl ester (140-39-6) |
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 1855 reports by companies from 2 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: Acetic acid, 4-methylphenyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)2004/129/ECStatus: Cease Manufacture Update: 30-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18821Acetic acid, 4-methylphenyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Acetic acid, 4-methylphenyl ester: Human health tier I assessment |
| Gefahrenübersicht | Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritantHarmful by ingestion[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | NA 1993 / PGIII |
| Zollcode | 2915.39.3500 |
| RTECS-Nr. | AJ7570000 |
| R-Sätze (R) | 22-36/37/38 |
| Toxizität | The acute oral LD50 in rats was reported as 1.9 (1.12-3.23) g/kg (Denine, 1973). The acute dermal LD50 in rabbits was reported as 2.1 (1.24-3.57) g/kg (Denine, 1973). |
Anwendungen & Verwendung
Occurrence
Reported as a constituent of the essential oils of wallflower, cananga and ylang-ylang.
Verwenden
Perfumery, flavoring.
Herstellung & Synthese
synthetische
By acetylation of p-cresol.