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1421-49-4 molecular structure
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3,5-di-tert-butyl-4-hydroxybenzoic acid

ChemBase ID: 79614
Molecular Formular: C15H22O3
Molecular Mass: 250.33338
Monoisotopic Mass: 250.15689456
SMILES and InChIs

SMILES:
O=C(c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)O
Canonical SMILES:
OC(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
InChI:
InChI=1S/C15H22O3/c1-14(2,3)10-7-9(13(17)18)8-11(12(10)16)15(4,5)6/h7-8,16H,1-6H3,(H,17,18)
InChIKey:
YEXOWHQZWLCHHD-UHFFFAOYSA-N

Cite this record

CBID:79614 http://www.chembase.cn/molecule-79614.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-di-tert-butyl-4-hydroxybenzoic acid
IUPAC Traditional name
3,5-di-tert-butyl-4-hydroxybenzoic acid
Synonyms
3,5-Di(tert-butyl)-4-hydroxybenzoic acid
3,5-Di-tert-butyl-4-hydroxybenzoic acid
3,5-二叔丁基-4-羟基苯甲酸
CAS Number
1421-49-4
EC Number
215-823-2
MDL Number
MFCD00008827
Beilstein Number
2216948
PubChem SID
24848587
162044377
PubChem CID
15007

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3589354  H Acceptors
H Donor LogD (pH = 5.5) 3.2477794 
LogD (pH = 7.4) 1.4979389  Log P 4.417376 
Molar Refractivity 72.6269 cm3 Polarizability 27.828638 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
206-209 °C expand Show data source
206-209 °C(lit.) expand Show data source
206-209°C expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
DG6320000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) 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
22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 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
H302-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
≥98.0% (T) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
[(CH3)3C]2C6H2(OH)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 143472 external link
Packaging
10, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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