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52803-64-2 molecular structure
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3-methoxy-2-[(4-methylphenyl)methoxy]benzaldehyde

ChemBase ID: 25972
Molecular Formular: C16H16O3
Molecular Mass: 256.29644
Monoisotopic Mass: 256.10994437
SMILES and InChIs

SMILES:
c1(OCc2ccc(cc2)C)c(C=O)cccc1OC
Canonical SMILES:
COc1cccc(c1OCc1ccc(cc1)C)C=O
InChI:
InChI=1S/C16H16O3/c1-12-6-8-13(9-7-12)11-19-16-14(10-17)4-3-5-15(16)18-2/h3-10H,11H2,1-2H3
InChIKey:
YQGOAKNOLJOAPM-UHFFFAOYSA-N

Cite this record

CBID:25972 http://www.chembase.cn/molecule-25972.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methoxy-2-[(4-methylphenyl)methoxy]benzaldehyde
IUPAC Traditional name
3-methoxy-2-[(4-methylphenyl)methoxy]benzaldehyde
Synonyms
3-Methoxy-2-[(4-methylbenzyl)oxy]benzaldehyde
CAS Number
52803-64-2
MDL Number
MFCD03422415
PubChem SID
160989279
PubChem CID
3765736

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3765736 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6083002  LogD (pH = 7.4) 3.6083002 
Log P 3.6083002  Molar Refractivity 75.2222 cm3
Polarizability 28.614853 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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