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17540-75-9 molecular structure
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4-(butan-2-yl)-2,6-di-tert-butylphenol

ChemBase ID: 150630
Molecular Formular: C18H30O
Molecular Mass: 262.4302
Monoisotopic Mass: 262.22966558
SMILES and InChIs

SMILES:
CCC(C)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
Canonical SMILES:
CCC(c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C
InChI:
InChI=1S/C18H30O/c1-9-12(2)13-10-14(17(3,4)5)16(19)15(11-13)18(6,7)8/h10-12,19H,9H2,1-8H3
InChIKey:
BFZOTKYPSZSDEV-UHFFFAOYSA-N

Cite this record

CBID:150630 http://www.chembase.cn/molecule-150630.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(butan-2-yl)-2,6-di-tert-butylphenol
IUPAC Traditional name
2,6-di-tert-butyl-4-(sec-butyl)phenol
Synonyms
4-sec-Butyl-2,6-di-tert-butylphenol
4-仲丁基-2,6-二叔丁基苯酚
CAS Number
17540-75-9
EC Number
241-533-0
MDL Number
MFCD00075575
PubChem SID
162244791
24863019
PubChem CID
86583

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
372110 external link Add to cart Please log in.
Data Source Data ID
PubChem 86583 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.517035  H Acceptors
H Donor LogD (pH = 5.5) 6.4493704 
LogD (pH = 7.4) 6.449338  Log P 6.449371 
Molar Refractivity 84.1625 cm3 Polarizability 32.84943 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
141-142 °C/10 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
0.902 g/mL at 25 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-37/39 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
96% expand Show data source
Linear Formula
C2H5CH(CH3)C6H2[C(CH3)3]2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 372110 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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