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1-(2-Naphthalinyl)ethanon
ORANGE II · 2-ACETYLNAPHTHALENE · METHYL NAPHTHYL KETONE · Methyl β-naphthyl ketone · ORANGE 2 · Acetonaphthone · ACID ORANGE II · FEMA 2723
Identifikatoren & physikalische Daten
| CAS No. | 1333-52-4 |
|---|---|
| Summenformel | C12H10O |
| Durchschnittliche Molmasse | 170,21 g/mol |
| Monoisotopische Masse | 170,07316494 g/mol |
| SMILES | CC(=O)c1ccc2ccccc2c1 |
| InChIKey | XSAYZAUNJMRRIR-UHFFFAOYSA-N |
| PubChem CID | 7122 |
| ChEMBL | CHEMBL3183700 |
| ChEBI | CHEBI:52364 |
| EC No. | 202-216-2 |
| DTXSID | DTXSID2041389 |
| Lokaler Name | 1-(2-Naphthalinyl)ethanon |
Chemische & physikalische Eigenschaften
| XLogP | 3,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 197 |
| Stoffklassen | Other Classes -> Naphthalenes |
| Polymers | Polycyclic aromatic compound |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Duftstoffe | Fragrance Ingredient (1-(Naphthyl)ethan-1-one) -> IFRA transparency ListFragrance Ingredient (Methyl beta-naphthyl ketone) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | 0.272 mg/mL at 25 °Cinsoluble in watersoluble in organic solvents, oilssoluble (in ethanol)0.272g/l |
| Siedepunkt | 300.00 to 301.00 °C. @ 760.00 mm Hg300 °C300-301 °C (lit.) |
| Schmelzpunkt | 56 °C52-56 °C (lit.) |
| Physical Description | LiquidCBIWhite powder[Alfa Aesar MSDS]Solidwhite or nearly white crystalline solid with a floral, orange blossom, neroli odour |
| Dichte | 1.12 g/mL at 25 °C(lit.) |
| Dampfdruck | 0.12Pa at 25℃ |
| FEMA | 2723 | METHYL BETA-NAPHTHYL KETONE |
| Brechungsindex | n20/D 1.628(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Fine Crystalline Powder and Chunks |
| pKa (Säurekonstante) | 0[at 20 ℃] |
| Farbe | White |
| Geruch | orange-blossom odor |
| Geruchsart | floral |
| Biologische Quelle | synthetic |
| JECFA Number | 811 |
| BRN | 774965 |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMINGFRAGRANCE |
| InChI | 1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3 |
| InChIKey | XSAYZAUNJMRRIR-UHFFFAOYSA-N |
| SMILES | CC(=O)c1ccc2ccccc2c1 |
| LogP (Verteilungskoeffizient) | 2.678 at 25℃ |
| CAS Datenbank | 93-08-3(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Naphthyl methyl ketone(93-08-3) |
| EPA chemische Informationen | 2'-Acetonaphthone (93-08-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 67.4% (1321 of 1959) of all reports.WarningH302 (11.3%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P273, P280, P301+P317, P302+P352, P321, P330, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1959 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Ethanone, 1-(2-naphthalenyl)-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Ethanone, 1-(2-naphthalenyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethanone, 1-(2-naphthalenyl)- 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: 16-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/112822-Acetylnaphthalene: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Alfa Aesar MSDS] See Naphthalene. |
| Hazard Classes and Categories | Acute Tox. 4 (11.3%)Acute Tox. 4 (100%) |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN3077 |
| Zollcode | 29143900 |
| RTECS-Nr. | DB7084000 |
| R-Sätze (R) | 36/37/38-51/53-22-20/21/22 |
Anwendungen & Verwendung
Verwenden
2-Acetonaphthone is a flavoring agent that is a crystalline solid (white or nearly white) with orange blossom-like odor. It is soluble in most fixed oils, slightly soluble in mineral oil and propylene glycol, and insoluble in glycerin. It is obtained by chemical synthesis.
Herstellung & Synthese
synthetische
2-Acetonaphthone may be prepared by Friedel-Crafts reaction of naphthalene, acetyl chloride and AlCl3.