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36878-91-8 molecular structure
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ethyl 3-(furan-3-yl)-3-oxopropanoate

ChemBase ID: 148729
Molecular Formular: C9H10O4
Molecular Mass: 182.1733
Monoisotopic Mass: 182.0579088
SMILES and InChIs

SMILES:
CCOC(=O)CC(=O)c1ccoc1
Canonical SMILES:
CCOC(=O)CC(=O)c1ccoc1
InChI:
InChI=1S/C9H10O4/c1-2-13-9(11)5-8(10)7-3-4-12-6-7/h3-4,6H,2,5H2,1H3
InChIKey:
OVPIQFGJQAQWAJ-UHFFFAOYSA-N

Cite this record

CBID:148729 http://www.chembase.cn/molecule-148729.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-(furan-3-yl)-3-oxopropanoate
IUPAC Traditional name
ethyl 3-(furan-3-yl)-3-oxopropanoate
Synonyms
Ethyl 3-(furan-3-yl)-3-oxopropanoate
Ethyl β-oxo-3-furanpropionate
β-氧代-3-呋喃丙酸乙酯
CAS Number
36878-91-8
MDL Number
MFCD00011566
PubChem SID
24857657
162242904
PubChem CID
336409

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 336409 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.635175  H Acceptors
H Donor LogD (pH = 5.5) 1.0660375 
LogD (pH = 7.4) 1.0635513  Log P 1.0660694 
Molar Refractivity 44.836 cm3 Polarizability 17.30487 Å3
Polar Surface Area 56.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
113-116 °C/4 mmHg(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.153 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.489(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H10O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 293466 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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