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1006-59-3 molecular structure
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2,6-diethylphenol

ChemBase ID: 37062
Molecular Formular: C10H14O
Molecular Mass: 150.21756
Monoisotopic Mass: 150.10446507
SMILES and InChIs

SMILES:
c1ccc(c(c1CC)O)CC
Canonical SMILES:
CCc1cccc(c1O)CC
InChI:
InChI=1S/C10H14O/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7,11H,3-4H2,1-2H3
InChIKey:
METWAQRCMRWDAW-UHFFFAOYSA-N

Cite this record

CBID:37062 http://www.chembase.cn/molecule-37062.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-diethylphenol
IUPAC Traditional name
phenol, 2,6-diethyl-
Synonyms
2,6-Diethylphenol
CAS Number
1006-59-3
MDL Number
MFCD01707589
PubChem SID
161000369
PubChem CID
70507

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.607384  H Acceptors
H Donor LogD (pH = 5.5) 3.5856571 
LogD (pH = 7.4) 3.5853927  Log P 3.5856607 
Molar Refractivity 47.3233 cm3 Polarizability 18.163063 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
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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