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65910-98-7 molecular structure
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ethyl 4-(4-methylphenoxy)-3-oxobutanoate

ChemBase ID: 306529
Molecular Formular: C13H16O4
Molecular Mass: 236.26374
Monoisotopic Mass: 236.10485899
SMILES and InChIs

SMILES:
C(C(=O)OCC)C(=O)COc1ccc(cc1)C
Canonical SMILES:
CCOC(=O)CC(=O)COc1ccc(cc1)C
InChI:
InChI=1S/C13H16O4/c1-3-16-13(15)8-11(14)9-17-12-6-4-10(2)5-7-12/h4-7H,3,8-9H2,1-2H3
InChIKey:
PBWPSCVENUICHD-UHFFFAOYSA-N

Cite this record

CBID:306529 http://www.chembase.cn/molecule-306529.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-(4-methylphenoxy)-3-oxobutanoate
IUPAC Traditional name
ethyl 4-(4-methylphenoxy)-3-oxobutanoate
Synonyms
ethyl 4-(4-methylphenoxy)-3-oxobutanoate
CAS Number
65910-98-7
MDL Number
MFCD20502455

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 2.5315351  Molar Refractivity 63.0599 cm3
Polarizability 24.67161 Å3 Polar Surface Area 52.6 Å2
H Acceptors H Donor
LogD (pH = 5.5) 2.7648501  LogD (pH = 7.4) 2.7634058 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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