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85-60-9 molecular structure
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2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol

ChemBase ID: 109361
Molecular Formular: C26H38O2
Molecular Mass: 382.57872
Monoisotopic Mass: 382.28718046
SMILES and InChIs

SMILES:
CCCC(c1cc(c(O)cc1C)C(C)(C)C)c1c(C)cc(O)c(c1)C(C)(C)C
Canonical SMILES:
CCCC(c1cc(c(cc1C)O)C(C)(C)C)c1cc(c(cc1C)O)C(C)(C)C
InChI:
InChI=1S/C26H38O2/c1-10-11-18(19-14-21(25(4,5)6)23(27)12-16(19)2)20-15-22(26(7,8)9)24(28)13-17(20)3/h12-15,18,27-28H,10-11H2,1-9H3
InChIKey:
PFANXOISJYKQRP-UHFFFAOYSA-N

Cite this record

CBID:109361 http://www.chembase.cn/molecule-109361.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol
IUPAC Traditional name
santowhite powder
Synonyms
4,4'-BUTYLIDENEBIS-6-tert-BUTYL-m-CRESOL
CAS Number
85-60-9
PubChem SID
162096273
PubChem CID
6815

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05210780 external link Add to cart Please log in.
Data Source Data ID
PubChem 6815 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.508024  H Acceptors
H Donor LogD (pH = 5.5) 8.751017 
LogD (pH = 7.4) 8.750684  Log P 8.751021 
Molar Refractivity 120.9218 cm3 Polarizability 46.573452 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05210780 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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