Grundinformationen
- Standard-SMILES
CC(C)(C)c1cccc(O)c1- InChIKey
CYEKUDPFXBLGHH-UHFFFAOYSA-N- Summenformel
- C10H14O
- Durchschnittliche Molmasse
- 150,22 g/mol
- Monoisotopische Masse
- 150,10446507
Überblick
3-tert-Butylphenol is an alkylbenzene.
Namen und Bezeichner
- Bevorzugter Name
- Phenol, 3-(1,1-dimethylethyl)-
- IUPAC
- 3-tert-butylphenol
- Lokaler Name
- 3-tert-Butylphenol
- Englischer Name
- 3-tert-Butylphenol
- Summenformel
- C10H14O
- Molmasse
- 150.22
Namen und Synonyme
3-tert-Butylphenol585-34-2m-tert-ButylphenolPhenol, 3-(1,1-dimethylethyl)-3-t-ButylphenolDTXSID9044825EINECS 209-553-43-(1,1-DIMETHYLETHYL)PHENOL2382U55WN2DTXCID70248255-TERT-BUTYL-1-HYDROXYBENZENEmtertButylphenol
Weitere Namen anzeigen
3-tert.-ButylpM-T-BUTYLPHENOL3-(1, 98.0%(GC)3-TENT-BUTYLPHEHOL3-tert-Butylphenol,99%
RefChem:860884Phenol, 3(1,1dimethylethyl)209-553-43-(tert-butyl)phenol3-tert-butyl-phenolPhenol, m-tert-butyl-MFCD00002300Phenol, 3-tert-butyl-
Datenbank-Bezeichner
- CAS
585-34-2- PubChem CID
- 11450
- DTXSID
DTXSID9044825- ChEMBL
CHEMBL224899- ChEBI
CHEBI:34348- UNII
- 2382U55WN2
- EC Number
- 209-553-4
- Nikkaji
- J47.447I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,3
- Polarare Oberfläche (TPSA)
- 20,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 123
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Phenols
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Fragrances
Fragrance Ingredient (3-tert-Butylphenol) -> IFRA transparency List
Fragrance
LogP3.05
Vapor Pressure0.02 [mmHg]
Physical DescriptionOff-white powder; [Sigma-Aldrich MSDS]
Collision Cross Section136.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID9044825]
Physikochemische Eigenschaften
- Schmelzpunkt
- 44 · 44-46 °C (lit.)
- Siedepunkt
- 125 · 125-130 °C/20 mmHg (lit.)
- Dichte
- 0.9688 · 0.9688 (estimate)
- Brechungsindex
- 1.5108 · 1.5108 (estimate)
- Flammpunkt
- 228 °F · 228 °F
- storage temp.
- Inert atmosphere,Room Temperature
- Wasserlöslichkeit
- Practically insoluble in water
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- Aggregatzustand
- Crystalline Powder
- pka
- 10.12 · 10.12(at 25℃)
- Farbe
- White to almost white
- Henry's Law Constant
- 5.1 · 5.1×100 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- InChI
- 1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3
- InChIKey
- CYEKUDPFXBLGHH-UHFFFAOYSA-N
- SMILES
- CC(C)(C)c1cccc(O)c1
- LogP
- 3.3 · 3.300
- CAS Datenbank
- 585 · 585-34-2(CAS DataBase Reference)
- NIST chemische Informationen
- Phenol, m-tert-butyl-(585-34-2)
- EPA chemische Informationen
- m-tert-Butylphenol (585-34-2)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 177 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Phenol, 3-(1,1-dimethylethyl)-
Phenol, 3-(1,1-dimethylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Propyl and butyl phenols
Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Toxikologische Informationen
Adverse EffectsDermatotoxin - Skin burns.
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2430 8/PG 3
- hs_code
- 29071990
- risk_code
- 34-20/21/22
- hazard_code
- C
- safety_code
- 26-27-28-36/37/39-45
- hazard_class
- 8
- packing_group
- III
- Speicherklasse
- 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
Chemie und Industrie
Verwendung und Herstellung
Use ClassificationFragrance Ingredients
General Manufacturing InformationPhenol, 3-(1,1-dimethylethyl)-: ACTIVE
Anwendungen
Verwenden3-tert-Butylphenol has been used to study the effect of alkyl group on the phenol ring on the estrogenic potency of alkylphenolic compounds in the yeast screen.
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