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76805-25-9 molecular structure
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ethyl 2-[4-(oxiran-2-ylmethoxy)phenyl]acetate

ChemBase ID: 175972
Molecular Formular: C13H16O4
Molecular Mass: 236.26374
Monoisotopic Mass: 236.10485899
SMILES and InChIs

SMILES:
c1cc(ccc1CC(=O)OCC)OCC1CO1
Canonical SMILES:
CCOC(=O)Cc1ccc(cc1)OCC1OC1
InChI:
InChI=1S/C13H16O4/c1-2-15-13(14)7-10-3-5-11(6-4-10)16-8-12-9-17-12/h3-6,12H,2,7-9H2,1H3
InChIKey:
QZHLDJPUZBXUSM-UHFFFAOYSA-N

Cite this record

CBID:175972 http://www.chembase.cn/molecule-175972.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[4-(oxiran-2-ylmethoxy)phenyl]acetate
IUPAC Traditional name
ethyl 2-[4-(oxiran-2-ylmethoxy)phenyl]acetate
Synonyms
4-(Oxiranylmethoxy)benzeneacetic Acid Ethyl Ester
4-(2-Oxiranylmethoxy)benzeneacetic Acid Ethyl Ester
CAS Number
76805-25-9
PubChem SID
164231882
PubChem CID
13324440

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O846950 external link Add to cart
PubChem 13324440 external link
Data Source Data ID Price
TRC
O846950 external link Add to cart Please log in.
Data Source Data ID
PubChem 13324440 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7972915  LogD (pH = 7.4) 1.7972915 
Log P 1.7972915  Molar Refractivity 62.0912 cm3
Polarizability 24.637379 Å3 Polar Surface Area 48.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Yellow Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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