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5613-46-7 molecular structure
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4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol

ChemBase ID: 87094
Molecular Formular: C19H24O2
Molecular Mass: 284.39266
Monoisotopic Mass: 284.17763001
SMILES and InChIs

SMILES:
Oc1c(cc(cc1C)C(c1cc(c(c(c1)C)O)C)(C)C)C
Canonical SMILES:
CC(c1cc(C)c(c(c1)C)O)(c1cc(C)c(c(c1)C)O)C
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

Cite this record

CBID:87094 http://www.chembase.cn/molecule-87094.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol
IUPAC Traditional name
4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol
Synonyms
4,4'-Propane-2,2-diylbis(2,6-dimethylphenol)
2,2-Bis(3,5-dimethyl-4-hydroxyphenyl)propane
Bisphenol A, tetramethyl
4,4′-Isopropylidenebis(2,6-dimethylphenol)
4,4'-(Propane-2,2-diyl)bis(2,6-diMethylphenol)
2,2-Bis(3,5-dimethyl-4-hydroxyphenyl)propane
Bisxylenol A
NSC 73730
2,2-Bis(4-hydroxy-3,5-dimethylphenyl)propane
Tetramethylbisphenol A
3,3',5,5'-Tetramethyl-4,4'-dihydroxydiphenyl-2,2-propane
4,4'-Isopropylidenebis(2,6-dimethylphenol)
4,4'-Isopropylidenedi-2,6-xylenol
Tetramethyl Bisphenol A
四甲基双酚 A
2,2-双(4-羟基-3,5-二甲基苯基)丙烷
CAS Number
5613-46-7
EC Number
227-033-5
MDL Number
MFCD00068238
PubChem SID
162074210
24868251
PubChem CID
79717

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.494618  H Acceptors
H Donor LogD (pH = 5.5) 6.0986567 
LogD (pH = 7.4) 6.0983133  Log P 6.098661 
Molar Refractivity 99.4399 cm3 Polarizability 33.65708 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
162-165 °C(lit.) expand Show data source
162-165°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3)2C[C6H2(CH3)2OH]2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 450502 external link
Packaging
25 g in poly bottle
Toronto Research Chemicals - T300930 external link
Tetramethylbisphenol A is a methylated congener of Bisphenol A. Tetramethylbisphenol A is a flame retardant with anti-thyroid hormonal activity. Tetramethylbisphenol A inhibits growth and interferes with microtubules in human fibroblasts in vitro.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lehmann, L. et al.: Chem.-Biol. Inter., 147, 273 (2004)
  • • Kitamura, S. et al.: Life Sci., 76, 1589 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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