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937601-97-3 molecular structure
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methyl 3-[2-(4-acetylphenoxy)ethoxy]benzoate

ChemBase ID: 43915
Molecular Formular: C18H18O5
Molecular Mass: 314.33252
Monoisotopic Mass: 314.11542368
SMILES and InChIs

SMILES:
C(=O)(c1cc(OCCOc2ccc(C(=O)C)cc2)ccc1)OC
Canonical SMILES:
COC(=O)c1cccc(c1)OCCOc1ccc(cc1)C(=O)C
InChI:
InChI=1S/C18H18O5/c1-13(19)14-6-8-16(9-7-14)22-10-11-23-17-5-3-4-15(12-17)18(20)21-2/h3-9,12H,10-11H2,1-2H3
InChIKey:
GFRMYEBQAQGMIF-UHFFFAOYSA-N

Cite this record

CBID:43915 http://www.chembase.cn/molecule-43915.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[2-(4-acetylphenoxy)ethoxy]benzoate
IUPAC Traditional name
methyl 3-[2-(4-acetylphenoxy)ethoxy]benzoate
Synonyms
methyl 3-[2-(4-acetylphenoxy)ethoxy]benzenecarboxylate
Methyl 3-[2-(4-acetylphenoxy)ethoxy]benzoate
Methyl 3-[2-(4-acetylphenoxy)ethoxy]-benzenecarboxylate
CAS Number
937601-97-3
MDL Number
MFCD08689776
PubChem SID
162048678
PubChem CID
18526189

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18526189 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.273409  H Acceptors
H Donor LogD (pH = 5.5) 3.0207486 
LogD (pH = 7.4) 3.0207486  Log P 3.0207486 
Molar Refractivity 85.5015 cm3 Polarizability 33.119816 Å3
Polar Surface Area 61.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
79 - 81 °C expand Show data source
79-81°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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