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120-95-6 molecular structure
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2,4-bis(2-methylbutan-2-yl)phenol

ChemBase ID: 109220
Molecular Formular: C16H26O
Molecular Mass: 234.37704
Monoisotopic Mass: 234.19836545
SMILES and InChIs

SMILES:
CCC(C)(C)c1ccc(O)c(c1)C(C)(C)CC
Canonical SMILES:
CCC(c1ccc(c(c1)C(CC)(C)C)O)(C)C
InChI:
InChI=1S/C16H26O/c1-7-15(3,4)12-9-10-14(17)13(11-12)16(5,6)8-2/h9-11,17H,7-8H2,1-6H3
InChIKey:
WMVJWKURWRGJCI-UHFFFAOYSA-N

Cite this record

CBID:109220 http://www.chembase.cn/molecule-109220.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-bis(2-methylbutan-2-yl)phenol
IUPAC Traditional name
2,4-di-t-pentylphenol
Synonyms
2,4-DI-t-PENTYLPHENOL
2,4-Di-tert-amylphenol
2,4-二叔戊基苯酚
CAS Number
120-95-6
EC Number
204-439-0
MDL Number
MFCD00041929
PubChem SID
24863017
162096099
PubChem CID
8455

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 8455 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.842164  H Acceptors
H Donor LogD (pH = 5.5) 5.648928 
LogD (pH = 7.4) 5.648774  Log P 5.6489305 
Molar Refractivity 74.5727 cm3 Polarizability 29.237127 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
25 °C(lit.) expand Show data source
Boiling Point
169-170 °C/22 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
0.930 g/mL at 25 °C(lit.) expand Show data source
RTECS
SL3500000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
[C2H5C(CH3)2]2C6H3OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05210257 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 372099 external link
Packaging
1 L in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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