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128837-25-2 molecular structure
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1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]ethan-1-one

ChemBase ID: 170291
Molecular Formular: C14H20O6
Molecular Mass: 284.305
Monoisotopic Mass: 284.12598836
SMILES and InChIs

SMILES:
c1(cc(cc(c1C(=O)C)OCOCC)OCOCC)O
Canonical SMILES:
CCOCOc1cc(OCOCC)c(c(c1)O)C(=O)C
InChI:
InChI=1S/C14H20O6/c1-4-17-8-19-11-6-12(16)14(10(3)15)13(7-11)20-9-18-5-2/h6-7,16H,4-5,8-9H2,1-3H3
InChIKey:
OZFOVZXYRLEVMT-UHFFFAOYSA-N

Cite this record

CBID:170291 http://www.chembase.cn/molecule-170291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]ethan-1-one
IUPAC Traditional name
1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]ethanone
Synonyms
1-[2,4-Bis(ethoxymethoxy)-6-hydroxyphenyl]ethanone
1-[2-Hydroxy-4,6-bis(ethoxymethoxy)phenyl]ethanone
CAS Number
128837-25-2
PubChem SID
164226201
PubChem CID
14629676

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H830140 external link Add to cart
PubChem 14629676 external link
Data Source Data ID Price
TRC
H830140 external link Add to cart Please log in.
Data Source Data ID
PubChem 14629676 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.045833  H Acceptors
H Donor LogD (pH = 5.5) 2.40184 
LogD (pH = 7.4) 2.4008796  Log P 2.4018524 
Molar Refractivity 72.5713 cm3 Polarizability 28.5216 Å3
Polar Surface Area 74.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Brown Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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