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119155-04-3 molecular structure
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ethyl 4,5-dimethylfuran-2-carboxylate

ChemBase ID: 797447
Molecular Formular: C9H12O3
Molecular Mass: 168.18978
Monoisotopic Mass: 168.07864424
SMILES and InChIs

SMILES:
o1c(cc(c1C)C)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1oc(c(c1)C)C
InChI:
InChI=1S/C9H12O3/c1-4-11-9(10)8-5-6(2)7(3)12-8/h5H,4H2,1-3H3
InChIKey:
PVNABQXJWGCCGH-UHFFFAOYSA-N

Cite this record

CBID:797447 http://www.chembase.cn/molecule-797447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4,5-dimethylfuran-2-carboxylate
IUPAC Traditional name
ethyl 4,5-dimethylfuran-2-carboxylate
Synonyms
Ethyl 4,5-diMethylfuran-2-carboxylate
CAS Number
119155-04-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O7469 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O7469 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.10676  LogD (pH = 7.4) 2.10676 
Log P 2.10676  Molar Refractivity 45.4137 cm3
Polarizability 17.02286 Å3 Polar Surface Area 39.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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