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p-Isopropylphenol
P-CUMENOL · p-Isopropylphenol · 4-(1-methylethyl)-Phenol · NSC 1888 · prodox133 · Australol · Prodox 133 · 4-Isopropylphe
Identifikatoren & physikalische Daten
| CAS No. | 99-89-8 |
|---|---|
| Summenformel | C9H12O |
| Durchschnittliche Molmasse | 136,19 g/mol |
| Monoisotopische Masse | 136,088815 g/mol |
| SMILES | CC(C)c1ccc(O)cc1 |
| InChIKey | YQUQWHNMBPIWGK-UHFFFAOYSA-N |
| PubChem CID | 7465 |
| ChEMBL | CHEMBL29966 |
| ChEBI | CHEBI:167172 |
| EC No. | 202-798-8 |
| DTXSID | DTXSID5042299 |
| Lokaler Name | p-Isopropylphenol |
Chemische & physikalische Eigenschaften
| XLogP | 2,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 90,9 |
| Stoffklassen | Other Classes -> Phenols |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (4-Isopropylphenol) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | 2.90 |
| Aromastoffe | EU Flavoring substances |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Siedepunkt | 222.00 to 223.00 °C. @ 760.00 mm Hg212-213 °C (lit.) |
| Schmelzpunkt | 62.3 °C59-61 °C (lit.) |
| Food Contact Substances | FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| Physical Description | Light yellow crystalline solid[Sigma-Aldrich MSDS] |
| Collision Cross Section | 134.1 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID5042299] |
| Dichte | 0.9900 |
| Dampfdichte | >1 (vs air) |
| Brechungsindex | 1.5228 |
| Flammpunkt | 108°C |
| Lagerbedingungen | Store at +2°C to +8°C. |
| Löslichkeit | Chloroform, Ethyl Acetate (Slightly), Methanol (Slightly)Slightly soluble in water, soluble in ethanol and ethyl ether. |
| pKa (Säurekonstante) | 10.19±0.13(Predicted) |
| Aggregatzustand | Crystalline Mass or Crystals |
| Farbe | White to beige-brown |
| Geruch | at 1.00 % in dipropylene glycol. woody warm spicy medicinal |
| Geruchsart | woody |
| BRN | 1363564 |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3 |
| InChIKey | YQUQWHNMBPIWGK-UHFFFAOYSA-N |
| SMILES | CC(C)c1ccc(O)cc1 |
| LogP (Verteilungskoeffizient) | 2.900 |
| CAS Datenbank | 99-89-8(CAS DataBase Reference) |
| NIST chemische Informationen | Phenol, 4-(1-methylethyl)-(99-89-8) |
| EPA chemische Informationen | p-Isopropylphenol (99-89-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1430 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Phenol, 4-(1-methylethyl)-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 14-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24873Phenol, 4-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Propyl and butyl phenols |
| Gefahrenübersicht | Causes altered sleep time (including change in righting reflex) and dyspnea in intraperitoneal lethal-dose studies of mice (LD50 = 250 mg/kg)[RTECS] Causes burnsInhalation may cause sensitization and corrosive injuries to upper respiratory tract and lungsHarmful by ingestion[Sigma-Aldrich MSDS] See p-tert-Butylphenol. |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns. |
| Toxizitätsübersicht | The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of 4-isopropylphenol as described in this fragrance ingredient safety assessment. The data for a read-across compound, p-cresol (CAS # 106-44-5), indicate that 4-isopropylphenol is not expected to be genotoxic. The calculated Margin of Exposure (MOE) for repeated dose and reproductive toxicity is greater than 100, based on data for p-cresol. Data for another read-across compound, thymol (CAS # 89-83-8), show no safety concerns for skin sensitization at current usage levels as a fragrance ingredient. An evaluation based on ultraviolet/visible (UV/Vis) spectra indicates that 4-isopropylphenol is not likely to cause photoirritation or photoallergenicity. The local respiratory toxicity was assessed using the Threshold of Toxicological Concern (TTC) for a Cramer Class I material, and the exposure to 4-isopropylphenol is below the TTC (1.4 mg/day). |
| Environmental Fate/Exposure Summary | The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of 4-isopropylphenol as described in this fragrance ingredient safety assessment. It was found not to be Persistent, Bioaccumulative, and Toxic (PBT) according to the International Fragrance Association (IFRA) Environmental Standards. Its risk quotients, calculated based on its current volume of use (VoU) in Europe and North America (i.e., Predicted Environmental Concentration/Predicted No Effect Concentration [PEC/PNEC]), are less than 1. |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2430 8/PG 3 |
| Zollcode | 29071900 |
| RTECS-Nr. | SL5950000 |
| R-Sätze (R) | 22-34-43-52/53 |
| Gefahrensymbole | C |
| hazard_note | Corrosive/Harmful |
| Sicherheitshinweise (S) | 26-36/37/39-45-61 |
| Gefahrenklasse | 8Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Skin Corr. 1B |
| Verpackungsgruppe | III |
| Lagerklasse | 8B - Non-combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
4-Isopropylphenol is an Impurity of Propofol (P829750).