4,4'-Isopropylidendi-2,6-xylol

4,4'-Isopropylidenedi-2,6-xylol

HCID 79717CAS 5613-46-7

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Grundinformationen

Standard-SMILES: Cc1cc(C(C)(C)c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIKey: ODJUOZPKKHIEOZ-UHFFFAOYSA-N
Summenformel: C19H24O2
Durchschnittliche Molmasse: 284,4 g/mol
Monoisotopische Masse: 284,17763001

Namen und Bezeichner

Bevorzugter Name: 4,4'-Isopropylidenedi-2,6-xylol
IUPAC: 4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol
Lokaler Name: 4,4'-Isopropylidendi-2,6-xylol
Englischer Name: 2,2-Bis(4-hydroxy-3,5-dimethylphenyl)propane
Summenformel: C19H24O2
Molmasse: 284.39

Namen und Synonyme

4,4'-Isopropylidenedi-2,6-xylolRefChem:506703227-033-55613-46-72,2-Bis(4-hydroxy-3,5-dimethylphenyl)propane4,4'-(propane-2,2-diyl)bis(2,6-dimethylphenol)tetramethyl bisphenol ATetramethylbisphenol A4,4'-propane-2,2-diylbis(2,6-dimethylphenol)4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol2,2-Bis(3,5-dimethyl-4-hydroxyphenyl)propaneMFCD00068238

Weitere Namen anzeigen

Nsc73730Bisxylenol ALABOTEST-BB LT00159397Adrenaline Impurity 54bisphenol a, tetramethyl4,4-isopropylidenedi-2,6-xylol3,3’,5,5'-tetramethylbisphenol A4,4'-Isopropylidenedi-2,6-xylenol

Phenol, 4,4'-(1-methylethylidene)bis[2,6-dimethyl-TetramethylbisphenolADTXSID80479734-[1-(4-Hydroxy-3,5-dimethylphenyl)-1-methylethyl]-2,6-dimethylphenol4,4'-Isopropylidenebis(2,6-dimethylphenol)NSC 73730bis(2,6-dimethylphenol), 2DTXCID4027949

Datenbank-Bezeichner

CAS: 5613-46-7
PubChem CID: 79717
DTXSID: DTXSID8047973
ChEMBL: CHEMBL480406
EC Number: 227-033-5
Nikkaji: J225.054C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5,5
Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 21
Formalladung: 0
Komplexität: 295

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physical DescriptionDry Powder

Collision Cross Section182.9 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID8047973]

Physikochemische Eigenschaften

Schmelzpunkt: 162 · 162-165 °C (lit.)
Siedepunkt: 420.6 · 420.6±40.0 °C(Predicted)
Dichte: 1.074 · 1.074±0.06 g/cm3(Predicted)
Dampfdruck: 0 Pa · 0Pa at 20℃
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 10.6 · 10.60±0.10(Predicted)
Farbe: Off-White to Pale Brown
Wasserlöslichkeit: 3.17 mg/L · 3.17mg/L at 20℃
Stabilität: Hygroscopic
InChI: InChI=1S/C19H24O2/c1-11-7-15(8-12(2)17(11)20)19(5,6)16-9-13(3)18(21)14(4)10-16/h7-10,20-21H,1-6H3
InChIKey: ODJUOZPKKHIEOZ-UHFFFAOYSA-N
SMILES: C(C1=CC(C)=C(O)C(C)=C1)(C1=CC(C)=C(O)C(C)=C1)(C)C
LogP: 4.51 at · 4.51 at 25℃
CAS Datenbank: 5613 · 5613-46-7(CAS DataBase Reference)
EPA chemische Informationen: 4 · Phenol, 4,4'-(1-methylethylidene)bis[2,6-dimethyl- (5613-46-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2.4% (1 of 42) of reports.

Warning

H315 (95.2%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Phenol, 4,4'-(1-methylethylidene)bis[2,6-dimethyl-

Phenol, 4,4'-(1-methylethylidene)bis[2,6-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 4,4'-(1-methylethylidene)bis[2,6-dimethyl- 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: 06-04-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19541

Hazard Classes and CategoriesSkin Irrit. 2 (95.2%)