4,4'-(3,3,5-Trimethylcyclohexylidene)bis(phenol)

HCID 4134035CAS 129188-99-4

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Grundinformationen

Standard-SMILES: CC1CC(C)(C)CC(c2ccc(O)cc2)(c2ccc(O)cc2)C1
InChIKey: UMPGNGRIGSEMTC-UHFFFAOYSA-N
Summenformel: C21H26O2
Durchschnittliche Molmasse: 310,4 g/mol
Monoisotopische Masse: 310,19328007

Namen und Bezeichner

Bevorzugter Name: 4,4'-(3,3,5-Trimethylcyclohexylidene)bis(phenol)
IUPAC: 4-[1-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol
Englischer Name: Bisphenol TMC
Summenformel: C21H26O2
Molmasse: 310.43

Namen und Synonyme

129188-99-4Phenol, 4,4'-(3,3,5-trimethylcyclohexylidene)bis-RefChem:5064614,4'-(3,3,5-Trimethylcyclohexylidene)bis(phenol)603-320-4Bisphenol TMC4,4'-(3,3,5-trimethylcyclohexane-1,1-diyl)diphenol4-[1-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenolMFCD28167155SCHEMBL18187BDBM176759AS-68282

Weitere Namen anzeigen

1,1-BIS(4-HYDROXYPHENYL)-3,3,5-TRIMETHYLCYCLOHEXANEBisphenol TMC,BPTMCBisphenol TMC SolutionBisphenol TMC in acetonitrileBisphenol TMC@10 mg/mL in MethanolBisphenol TMC 100 μg/mL in Methanol1,1-BIS(4-HYDROXYPHENYL)-3,3,5-TRIMETHYLCY

US9688816, JBisphenol TMC 100 microg/mL in Methanol1,1-bis-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexaneBISP-TMC2~3~,2~3~,2~5~-Trimethyl-2~3~,2~4~,2~5~,2~6~-tetrahydro-2~2~H-[1~1~,2~1~:2~1~,3~1~-terphenyl]-1~4~,3~4~-diolBPTMCHydro Isophorone BisphenolA888889

Datenbank-Bezeichner

CAS: 129188-99-4
PubChem CID: 4134035
DTXSID: DTXSID50881048
ChEMBL: CHEMBL5877031
EC Number: 603-320-4
Nikkaji: J327.379B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 6,3
Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 23
Formalladung: 0
Komplexität: 365

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physical DescriptionDry Powder

Physikochemische Eigenschaften

Schmelzpunkt: 204 · 204-207°C
Siedepunkt: 450.8 · 450.8±38.0 °C(Predicted)
Dichte: 1.075 · 1.075±0.06 g/cm3(Predicted)
storage temp.: Room Temperature
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
pka: 9.91 · 9.91±0.30(Predicted)
Aggregatzustand: Solid
Farbe: White to Off-White
BRN: 9785841 · 9785841
Henry's Law Constant: 4.4 · 4.4×105 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI: InChI=1S/C21H26O2/c1-15-12-20(2,3)14-21(13-15,16-4-8-18(22)9-5-16)17-6-10-19(23)11-7-17/h4-11,15,22-23H,12-14H2,1-3H3
InChIKey: UMPGNGRIGSEMTC-UHFFFAOYSA-N
SMILES: C1(C2=CC=C(O)C=C2)(C2=CC=C(O)C=C2)CC(C)CC(C)(C)C1
EPA chemische Informationen: 4 · Phenol, 4,4'-(3,3,5-trimethylcyclohexylidene)bis- (129188-99-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H315 (100%): 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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Gefahrenhinweise

Regulatory Information · 2 Einträge

Phenol, 4,4'-(3,3,5-trimethylcyclohexylidene)bis- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 4,4'-(3,3,5-trimethylcyclohexylidene)bis- 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)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and Categories · 2 Einträge

Skin Irrit. 2 (100%)

Aquatic Chronic 1 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26

Chemie und Industrie

Verwendung und Herstellung

U.S. Production2023: <50,000 lb

Industry UsesMonomers

General Manufacturing Information · 2 Einträge

Plastics Material and Resin Manufacturing

Phenol, 4,4'-(3,3,5-trimethylcyclohexylidene)bis-: ACTIVE

Anwendungen · 2 Einträge

BeschreibungBisphenol TMC, also known as 2,2-bis-(4-hydroxy phenyl) butane, is a very important organic chemistry raw material, they are as macromolecular material intermediate, are applied in the fields such as synthetic epoxy resin, cyanate, polycarbonate, polyarylester and resol widely.

VerwendenBisphenol TMC(1,1-Bis(4-hydroxyphenyl)-3,3,5-trimethylcyclohexane) is a bisphenol derivative used in the preparation of polycarbonate, polyester and epoxy resins.