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13246-46-3 molecular structure
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2,4-bis(benzyloxy)benzaldehyde

ChemBase ID: 254315
Molecular Formular: C21H18O3
Molecular Mass: 318.36582
Monoisotopic Mass: 318.12559444
SMILES and InChIs

SMILES:
c1(c(ccc(c1)OCc1ccccc1)C=O)OCc1ccccc1
Canonical SMILES:
O=Cc1ccc(cc1OCc1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C21H18O3/c22-14-19-11-12-20(23-15-17-7-3-1-4-8-17)13-21(19)24-16-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKey:
DMYYTMVFUMDOGC-UHFFFAOYSA-N

Cite this record

CBID:254315 http://www.chembase.cn/molecule-254315.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-bis(benzyloxy)benzaldehyde
IUPAC Traditional name
2,4-bis(benzyloxy)benzaldehyde
Synonyms
2,4-bis(benzyloxy)benzaldehyde
CAS Number
13246-46-3
MDL Number
MFCD00022024
PubChem SID
164310225
PubChem CID
1809080

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-29381 external link Add to cart Please log in.
Data Source Data ID
PubChem 1809080 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.8193517  LogD (pH = 7.4) 4.8193517 
Log P 4.8193517  Molar Refractivity 94.7936 cm3
Polarizability 36.457752 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
5.336 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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