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15118-67-9 molecular structure
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ethyl 4-(4-methoxyphenyl)-4-oxobutanoate

ChemBase ID: 119056
Molecular Formular: C13H16O4
Molecular Mass: 236.26374
Monoisotopic Mass: 236.10485899
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)OC)CCC(=O)OCC
Canonical SMILES:
CCOC(=O)CCC(=O)c1ccc(cc1)OC
InChI:
InChI=1S/C13H16O4/c1-3-17-13(15)9-8-12(14)10-4-6-11(16-2)7-5-10/h4-7H,3,8-9H2,1-2H3
InChIKey:
FYUAOZFEVHSJTO-UHFFFAOYSA-N

Cite this record

CBID:119056 http://www.chembase.cn/molecule-119056.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-(4-methoxyphenyl)-4-oxobutanoate
IUPAC Traditional name
ethyl 4-(4-methoxyphenyl)-4-oxobutanoate
Synonyms
ethyl 4-(4-methoxyphenyl)-4-oxobutanoate
Ethyl 4-oxo-4-(4-methoxyphenyl)butyrate
3-(4-Methoxybenzoyl)propionic acid ethyl ester
Ethyl 3-(4-methoxybenzoyl)propionate
3-(4-甲氧基苯甲酰)丙酸乙酯
CAS Number
15118-67-9
MDL Number
MFCD00051784
Beilstein Number
2120509
PubChem SID
162107274
PubChem CID
585132

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 585132 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.782813  H Acceptors
H Donor LogD (pH = 5.5) 1.7007868 
LogD (pH = 7.4) 1.7007866  Log P 1.7007868 
Molar Refractivity 63.335 cm3 Polarizability 24.725622 Å3
Polar Surface Area 52.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
49-53°C expand Show data source
TSCA Listed
expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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