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20170-32-5 molecular structure
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3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoic acid

ChemBase ID: 34671
Molecular Formular: C17H26O3
Molecular Mass: 278.38654
Monoisotopic Mass: 278.18819469
SMILES and InChIs

SMILES:
c1(c(C(C)(C)C)cc(cc1C(C)(C)C)CCC(=O)O)O
Canonical SMILES:
OC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
InChI:
InChI=1S/C17H26O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h9-10,20H,7-8H2,1-6H3,(H,18,19)
InChIKey:
WPMYUUITDBHVQZ-UHFFFAOYSA-N

Cite this record

CBID:34671 http://www.chembase.cn/molecule-34671.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoic acid
IUPAC Traditional name
3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoic acid
Synonyms
3-[3,5-Di(tert-butyl)-4-hydroxyphenyl]-propanoic acid
3-[3,5-di(tert-butyl)-4-hydroxyphenyl]propanoic acid
3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoic acid
3,5-Di-tert-butyl-4-hydroxyphenylpropionic acid
3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid
3,5-二叔丁基-4-羟基苯基丙酸
CAS Number
20170-32-5
EC Number
243-556-1
MDL Number
MFCD00017519
PubChem SID
160997978
PubChem CID
88389

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7939076  H Acceptors
H Donor LogD (pH = 5.5) 4.058665 
LogD (pH = 7.4) 2.2836976  Log P 4.84211 
Molar Refractivity 81.2793 cm3 Polarizability 31.538666 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
165 - 167°C expand Show data source
172 - 174 °C expand Show data source
Hydrophobicity(logP)
4.688 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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