Grundinformationen
- Standard-SMILES
CC(C)c1ccc(O)cc1- InChIKey
YQUQWHNMBPIWGK-UHFFFAOYSA-N- Summenformel
- C9H12O
- Durchschnittliche Molmasse
- 136,19 g/mol
- Monoisotopische Masse
- 136,088815
Überblick
4-isopropylphenol is a member of the class of phenols that is phenol which is carrying an isopropyl group at position 4. It has a role as a flavouring agent. It derives from a hydride of a cumene.
Namen und Bezeichner
- Bevorzugter Name
- 4-Isopropylphenol
- IUPAC
- 4-propan-2-ylphenol
- Lokaler Name
- p-Isopropylphenol
- Englischer Name
- 4-Isopropylphenol
- Summenformel
- C9H12O
- Molmasse
- 136.19
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
99-89-8- PubChem CID
- 7465
- DTXSID
DTXSID5042299- ChEMBL
CHEMBL29966- ChEBI
CHEBI:167172- UNII
- 9F59JOO816
- EC Number
- 202-798-8
- Nikkaji
- J43.396I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,9
- Polarare Oberfläche (TPSA)
- 20,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 90,9
Experimentelle und physikochemische Eigenschaften
Physical Description
Light yellow crystalline solid; [Sigma-Aldrich MSDS]
Solid
Physikochemische Eigenschaften
- Schmelzpunkt
- 59 · 59-61 °C (lit.)
- Siedepunkt
- 212 · 212-213 °C (lit.)
- Dichte
- 0.99 · 0.9900
- Dampfdichte
- 1 · >1 (vs air)
- Brechungsindex
- 1.5228 · 1.5228
- Flammpunkt
- 108 °C · 108°C
- storage temp.
- 2 °C · Store at +2°C to +8°C.
- Löslichkeit
- Chloroform, Ethyl Acetate (Slightly), Methanol (Slightly)
- pka
- 10.19 · 10.19±0.13(Predicted)
- Aggregatzustand
- Crystalline Mass or Crystals
- Farbe
- White to beige-brown
- Geruch (Odor)
- 1 % · at 1.00 % in dipropylene glycol. woody warm spicy medicinal
- Geruchsart
- woody
- Wasserlöslichkeit
- Slightly soluble in water, soluble in ethanol and ethyl ether.
- BRN
- 1363564 · 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
- 2.9 · 2.900
- CAS Datenbank
- 99 · 99-89-8(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · Phenol, 4-(1-methylethyl)-(99-89-8)
- EPA chemische Informationen
- p-Isopropylphenol (99-89-8)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H302 (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.
Gefahrenhinweise
Regulatory Information
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/24873
Phenol, 4-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes altered sleep time (including change in righting reflex) and dyspnea in intraperitoneal lethal-dose studies of mice (LD50 = 250 mg/kg); [RTECS] Causes burns; Inhalation may cause sensitization and corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion; [Sigma-Aldrich MSDS] See p-tert-Butylphenol.
Toxikologische Informationen
Toxicity 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. 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.
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 2430 8/PG 3
- hs_code
- 29071900
- RTECS-Nr.
- SL5950000
- risk_code
- 22-34-43-52/53
- hazard_code
- C
- hazard_note
- Corrosive/Harmful
- safety_code
- 26-36/37/39-45-61
- hazard_class
- 8
- packing_group
- III
- Speicherklasse
- 8B - Non-combustible corrosive hazardous materials
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Skin Corr. 1B
Chemie und Industrie
Pharmakologische Informationen
Verwendung und Herstellung
Anwendungen
Verwenden4-Isopropylphenol is an Impurity of Propofol (P829750).
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
Ergänzende Hinweise
DefinitionChEBI: 4-isopropylphenol is a member of the class of phenols that is phenol which is carrying an isopropyl group at position 4. It has a role as a flavouring agent. It derives from a hydride of a cumene.
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