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39953-41-8 molecular structure
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3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde

ChemBase ID: 312641
Molecular Formular: C13H16O3
Molecular Mass: 220.26434
Monoisotopic Mass: 220.10994437
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C=O)OCC=C(C)C)OC
Canonical SMILES:
COc1cc(C=O)ccc1OCC=C(C)C
InChI:
InChI=1S/C13H16O3/c1-10(2)6-7-16-12-5-4-11(9-14)8-13(12)15-3/h4-6,8-9H,7H2,1-3H3
InChIKey:
GELQTZLDJBOCEO-UHFFFAOYSA-N

Cite this record

CBID:312641 http://www.chembase.cn/molecule-312641.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde
IUPAC Traditional name
3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde
Synonyms
3-methoxy-4-[(3-methyl-2-buten-1-yl)oxy]benzaldehyde
CAS Number
39953-41-8
MDL Number
MFCD08691988

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7316518  LogD (pH = 7.4) 2.7316518 
Log P 2.7316518  Molar Refractivity 64.6866 cm3
Polarizability 24.380472 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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