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26886-05-5 molecular structure
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3,5-bis(propan-2-yl)phenol

ChemBase ID: 52926
Molecular Formular: C12H18O
Molecular Mass: 178.27072
Monoisotopic Mass: 178.1357652
SMILES and InChIs

SMILES:
c1c(cc(cc1O)C(C)C)C(C)C
Canonical SMILES:
Oc1cc(cc(c1)C(C)C)C(C)C
InChI:
InChI=1S/C12H18O/c1-8(2)10-5-11(9(3)4)7-12(13)6-10/h5-9,13H,1-4H3
InChIKey:
YYOQJBLGFMMRLJ-UHFFFAOYSA-N

Cite this record

CBID:52926 http://www.chembase.cn/molecule-52926.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-bis(propan-2-yl)phenol
IUPAC Traditional name
3,5-diisopropylphenol
Synonyms
3,5-Diisopropylphenol
CAS Number
26886-05-5
MDL Number
MFCD03703465
PubChem SID
162057689
PubChem CID
93104

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
057631 external link Add to cart Please log in.
Data Source Data ID
PubChem 93104 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.15984  H Acceptors
H Donor LogD (pH = 5.5) 4.1596894 
LogD (pH = 7.4) 4.158949  Log P 4.159699 
Molar Refractivity 56.4205 cm3 Polarizability 21.852432 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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