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162104044 molecular structure
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1,1-diethoxy-4-iodobutane

ChemBase ID: 72167
Molecular Formular: C8H17IO2
Molecular Mass: 272.12385
Monoisotopic Mass: 272.02732778
SMILES and InChIs

SMILES:
C(CC(OCC)OCC)CI
Canonical SMILES:
ICCCC(OCC)OCC
InChI:
InChI=1S/C8H17IO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-7H2,1-2H3
InChIKey:
SICAGLWXWIDTFM-UHFFFAOYSA-N

Cite this record

CBID:72167 http://www.chembase.cn/molecule-72167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1-diethoxy-4-iodobutane
IUPAC Traditional name
1,1-diethoxy-4-iodobutane
Synonyms
1,1-Diethoxy-4-iodobutane
PubChem SID
162104044
PubChem CID
71299963

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 71299963 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7459517  LogD (pH = 7.4) 2.7459517 
Log P 2.7459517  Molar Refractivity 55.4867 cm3
Polarizability 21.909178 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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