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915907-98-1 molecular structure
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4-(butan-2-yloxy)-3-ethoxybenzaldehyde

ChemBase ID: 307762
Molecular Formular: C13H18O3
Molecular Mass: 222.28022
Monoisotopic Mass: 222.12559444
SMILES and InChIs

SMILES:
c1(c(cc(C=O)cc1)OCC)OC(CC)C
Canonical SMILES:
CCOc1cc(C=O)ccc1OC(CC)C
InChI:
InChI=1S/C13H18O3/c1-4-10(3)16-12-7-6-11(9-14)8-13(12)15-5-2/h6-10H,4-5H2,1-3H3
InChIKey:
YCPXBOGXXIEFIE-UHFFFAOYSA-N

Cite this record

CBID:307762 http://www.chembase.cn/molecule-307762.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(butan-2-yloxy)-3-ethoxybenzaldehyde
IUPAC Traditional name
3-ethoxy-4-(sec-butoxy)benzaldehyde
Synonyms
4-sec-butoxy-3-ethoxybenzaldehyde
CAS Number
915907-98-1
MDL Number
MFCD07358565

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.023119  LogD (pH = 7.4) 3.023119 
Log P 3.023119  Molar Refractivity 64.0084 cm3
Polarizability 24.621986 Å3 Polar Surface Area 35.53 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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