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5451-72-9 molecular structure
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2-ethoxyethyl benzoate

ChemBase ID: 180182
Molecular Formular: C11H14O3
Molecular Mass: 194.22706
Monoisotopic Mass: 194.09429431
SMILES and InChIs

SMILES:
C(=O)(c1ccccc1)OCCOCC
Canonical SMILES:
CCOCCOC(=O)c1ccccc1
InChI:
InChI=1S/C11H14O3/c1-2-13-8-9-14-11(12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKey:
KPHLTQOKDPSIGL-UHFFFAOYSA-N

Cite this record

CBID:180182 http://www.chembase.cn/molecule-180182.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethoxyethyl benzoate
IUPAC Traditional name
2-ethoxyethyl benzoate
Synonyms
Benzoic Acid 2-Ethoxyethyl Ester
CAS Number
5451-72-9
PubChem SID
164236092
PubChem CID
228742

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Chemik CHB38237 external link Add to cart
PubChem 228742 external link
Data Source Data ID Price
Chemik
CHB38237 external link Add to cart Please log in.
Data Source Data ID
PubChem 228742 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2865553  LogD (pH = 7.4) 2.2865553 
Log P 2.2865553  Molar Refractivity 53.8754 cm3
Polarizability 20.964888 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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