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489-01-0 molecular structure
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2,6-di-tert-butyl-4-methoxyphenol

ChemBase ID: 78330
Molecular Formular: C15H24O2
Molecular Mass: 236.34986
Monoisotopic Mass: 236.17763001
SMILES and InChIs

SMILES:
Oc1c(cc(cc1C(C)(C)C)OC)C(C)(C)C
Canonical SMILES:
COc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
InChI:
InChI=1S/C15H24O2/c1-14(2,3)11-8-10(17-7)9-12(13(11)16)15(4,5)6/h8-9,16H,1-7H3
InChIKey:
SLUKQUGVTITNSY-UHFFFAOYSA-N

Cite this record

CBID:78330 http://www.chembase.cn/molecule-78330.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-di-tert-butyl-4-methoxyphenol
IUPAC Traditional name
2,6-di-tert-butyl-4-methoxyphenol
Synonyms
3,5-Di-tert-butyl-4-hydroxyanisole
2,6-Di-tert-butyl-4-methoxyphenol
2,6-Di-(tert-butyl)-4-methoxyphenol 97%
3,5-二叔丁基-4-羟基苯甲醚
3,5-二叔丁基-4-羟基苯甲醚
2,6-二叔丁基-4-甲氧基苯酚
CAS Number
489-01-0
EC Number
207-693-0
MDL Number
MFCD00008824
Beilstein Number
2052290
PubChem SID
24861468
24855101
162043099
PubChem CID
10269

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.211911  H Acceptors
H Donor LogD (pH = 5.5) 4.602121 
LogD (pH = 7.4) 4.602055  Log P 4.602122 
Molar Refractivity 71.8339 cm3 Polarizability 28.035046 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
102-106 °C expand Show data source
102-106 °C(lit.) expand Show data source
103-106°C expand Show data source
99-103°C expand Show data source
Boiling Point
135-140°C/10mm expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
SJ7785668 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
26-37-60 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥95.0% (HPLC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
CH3OC6H2[C(CH3)3]2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 251062 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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