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56469-10-4 molecular structure
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5-(2-methyloctan-2-yl)benzene-1,3-diol

ChemBase ID: 65994
Molecular Formular: C15H24O2
Molecular Mass: 236.34986
Monoisotopic Mass: 236.17763001
SMILES and InChIs

SMILES:
c1(C(CCCCCC)(C)C)cc(cc(c1)O)O
Canonical SMILES:
CCCCCCC(c1cc(O)cc(c1)O)(C)C
InChI:
InChI=1S/C15H24O2/c1-4-5-6-7-8-15(2,3)12-9-13(16)11-14(17)10-12/h9-11,16-17H,4-8H2,1-3H3
InChIKey:
GWBGUJWRDDDVBI-UHFFFAOYSA-N

Cite this record

CBID:65994 http://www.chembase.cn/molecule-65994.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-methyloctan-2-yl)benzene-1,3-diol
IUPAC Traditional name
5-(2-methyloctan-2-yl)benzene-1,3-diol
Synonyms
5-(2-Methyloctan-2-yl)benzene-1,3-diol
5-(1,1-Dimethyl-heptyl)benzene-1,3-diol
5-(1,1-DIMETHYL-HEPTYL)RESORCINOL
CAS Number
56469-10-4
MDL Number
MFCD03001733
PubChem SID
162031733
PubChem CID
91870

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.312928  H Acceptors
H Donor LogD (pH = 5.5) 5.1339483 
LogD (pH = 7.4) 5.1287694  Log P 5.1340146 
Molar Refractivity 71.6907 cm3 Polarizability 28.041697 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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