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381680-28-0 molecular structure
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3-ethoxy-4-[(2-methylphenyl)methoxy]benzaldehyde

ChemBase ID: 26089
Molecular Formular: C17H18O3
Molecular Mass: 270.32302
Monoisotopic Mass: 270.12559444
SMILES and InChIs

SMILES:
c1(c(OCc2c(C)cccc2)ccc(c1)C=O)OCC
Canonical SMILES:
CCOc1cc(C=O)ccc1OCc1ccccc1C
InChI:
InChI=1S/C17H18O3/c1-3-19-17-10-14(11-18)8-9-16(17)20-12-15-7-5-4-6-13(15)2/h4-11H,3,12H2,1-2H3
InChIKey:
KEMWVNNQUJCALP-UHFFFAOYSA-N

Cite this record

CBID:26089 http://www.chembase.cn/molecule-26089.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethoxy-4-[(2-methylphenyl)methoxy]benzaldehyde
IUPAC Traditional name
3-ethoxy-4-[(2-methylphenyl)methoxy]benzaldehyde
Synonyms
3-Ethoxy-4-[(2-methylbenzyl)oxy]benzaldehyde
CAS Number
381680-28-0
MDL Number
MFCD02647955
PubChem SID
160989396
PubChem CID
735472

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 735472 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9651082  LogD (pH = 7.4) 3.9651082 
Log P 3.9651082  Molar Refractivity 79.9708 cm3
Polarizability 30.455933 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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