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p-Cresyl isovalerate
FEMA 3387 · P-TOLYL ISOVALERATE · Para-cresyl · p-Tolylisovalerat · P-CRESOL ISOVALERATE · P CRESYL ISOVALERATE · p-TolylIsovalerate>Para-cresyl isovalerate · P-TOLYL 3-METHYLBUTYRATE
Identifikatoren & physikalische Daten
| CAS No. | 55066-56-3 |
|---|---|
| Summenformel | C12H16O2 |
| Durchschnittliche Molmasse | 192,25 g/mol |
| Monoisotopische Masse | 192,11502975 g/mol |
| SMILES | Cc1ccc(OC(=O)CC(C)C)cc1 |
| InChIKey | MVDPTWHTUYDLTL-UHFFFAOYSA-N |
| PubChem CID | 62092 |
| ChEMBL | CHEMBL3183410 |
| ChEBI | CHEBI:179912 |
| EC No. | 259-465-5 |
| DTXSID | DTXSID6047159 |
Chemische & physikalische Eigenschaften
| XLogP | 3,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 179 |
| SpringerMaterials Properties | Surface tension |
| Duftstoffe | Fragrance Ingredient (p-Tolyl 3-methylbutyrate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.977-0.987 |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | insoluble in watersoluble in oilsmiscible (in ethanol) |
| Siedepunkt | 103 °C (2 mm Hg)125 °C / 10mmHg |
| Brechungsindex | 1.485-14891.4840 to 1.4870 |
| Physical Description | Colourless liquid, tobacco-like, animal, sweet herbaceous odour |
| FEMA | 3387 | P-TOLYL 3-METHYLBUTYRATE |
| Flammpunkt | 99℃ |
| Lagerbedingungen | Store at room temperature |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| Geruch | at 0.10 % in dipropylene glycol. tobacco animal sweet herbal |
| Geruchsart | tobacco |
| JECFA Number | 702 |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3 |
| InChIKey | MVDPTWHTUYDLTL-UHFFFAOYSA-N |
| SMILES | CC(C)CC(=O)Oc1ccc(C)cc1 |
| LogP (Verteilungskoeffizient) | 3.43 |
| CAS Datenbank | 55066-56-3(CAS DataBase Reference) |
| EPA chemische Informationen | p-Cresyl isovalerate (55066-56-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 59.3% (54 of 91) of all reports.WarningH302 (39.6%): 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 91 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Butanoic acid, 3-methyl-, 4-methylphenyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Butanoic acid, 3-methyl-, 4-methylphenyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Butanoic acid, 3-methyl-, 4-methylphenyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Acute Tox. 4 (39.6%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2916399090 |
| R-Sätze (R) | 43 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 36/37 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Skin Sens. 1 |
Anwendungen & Verwendung
Occurrence
Naturally occurring in passion fruit, raspberry, rum, whiskey, coffee, tea and soybean.
Verwenden
P-Cresyl isovalerate is useful as a modifier for Civet, Skatole, Phenylacetic acid, etc. in Civet bases and other animal types bases.