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100058-36-4 molecular structure
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3-(4-ethylphenyl)oxolane

ChemBase ID: 63944
Molecular Formular: C12H16O
Molecular Mass: 176.25484
Monoisotopic Mass: 176.12011513
SMILES and InChIs

SMILES:
c1cc(C2COCC2)ccc1CC
Canonical SMILES:
CCc1ccc(cc1)C1COCC1
InChI:
InChI=1S/C12H16O/c1-2-10-3-5-11(6-4-10)12-7-8-13-9-12/h3-6,12H,2,7-9H2,1H3
InChIKey:
RDMIJKBOGKZXDL-UHFFFAOYSA-N

Cite this record

CBID:63944 http://www.chembase.cn/molecule-63944.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-ethylphenyl)oxolane
IUPAC Traditional name
3-(4-ethylphenyl)oxolane
Synonyms
3-(4-Ethylphenyl)tetrahydrofuran
CAS Number
100058-36-4
MDL Number
MFCD19443947
PubChem SID
162029683
PubChem CID
57416922

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 57416922 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9871137  LogD (pH = 7.4) 2.9871137 
Log P 2.9871137  Molar Refractivity 54.7623 cm3
Polarizability 21.203014 Å3 Polar Surface Area 9.23 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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