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36076-25-2 molecular structure
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methyl 2-[4-(2-methoxy-2-oxoethyl)phenyl]acetate

ChemBase ID: 54972
Molecular Formular: C12H14O4
Molecular Mass: 222.23716
Monoisotopic Mass: 222.08920893
SMILES and InChIs

SMILES:
c1(ccc(cc1)CC(=O)OC)CC(=O)OC
Canonical SMILES:
COC(=O)Cc1ccc(cc1)CC(=O)OC
InChI:
InChI=1S/C12H14O4/c1-15-11(13)7-9-3-5-10(6-4-9)8-12(14)16-2/h3-6H,7-8H2,1-2H3
InChIKey:
WDAIQYFBXLZOHA-UHFFFAOYSA-N

Cite this record

CBID:54972 http://www.chembase.cn/molecule-54972.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-[4-(2-methoxy-2-oxoethyl)phenyl]acetate
IUPAC Traditional name
methyl 2-[4-(2-methoxy-2-oxoethyl)phenyl]acetate
Synonyms
Dimethyl 2,2'-(1,4-phenylene)diacetate
CAS Number
36076-25-2
MDL Number
MFCD19442207
PubChem SID
162059735
PubChem CID
520774

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
060044 external link Add to cart Please log in.
Data Source Data ID
PubChem 520774 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5405306  LogD (pH = 7.4) 1.5405306 
Log P 1.5405306  Molar Refractivity 58.2114 cm3
Polarizability 22.921247 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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