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1991-52-2 molecular structure
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2-tert-butyl-4-(hydroxymethyl)-5-(2-methylpropyl)phenol

ChemBase ID: 297321
Molecular Formular: C15H24O2
Molecular Mass: 236.34986
Monoisotopic Mass: 236.17763001
SMILES and InChIs

SMILES:
CC(C)Cc1cc(c(cc1CO)C(C)(C)C)O
Canonical SMILES:
OCc1cc(c(cc1CC(C)C)O)C(C)(C)C
InChI:
InChI=1S/C15H24O2/c1-10(2)6-11-8-14(17)13(15(3,4)5)7-12(11)9-16/h7-8,10,16-17H,6,9H2,1-5H3
InChIKey:
RMMVUSMJKJBQMA-UHFFFAOYSA-N

Cite this record

CBID:297321 http://www.chembase.cn/molecule-297321.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-tert-butyl-4-(hydroxymethyl)-5-(2-methylpropyl)phenol
IUPAC Traditional name
2-tert-butyl-4-(hydroxymethyl)-5-(2-methylpropyl)phenol
Synonyms
2,5-Di-tert-butyl-4-hydroxyanisole
2,5-Di-tert-butyl-4-methoxyphenol
CAS Number
1991-52-2
EC Number
217-873-0
MDL Number
MFCD00274238
PubChem SID
180682852
PubChem CID
73995178

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
H35053 external link Add to cart Please log in.
Data Source Data ID
PubChem 73995178 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.169938  H Acceptors
H Donor LogD (pH = 5.5) 4.1369557 
LogD (pH = 7.4) 4.136232  Log P 4.136965 
Molar Refractivity 72.3125 cm3 Polarizability 27.971891 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
99-102°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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