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40420-22-2 molecular structure
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1,7-diethyl 3-oxoheptanedioate

ChemBase ID: 88130
Molecular Formular: C11H18O5
Molecular Mass: 230.25762
Monoisotopic Mass: 230.11542368
SMILES and InChIs

SMILES:
O(CC)C(=O)CC(=O)CCCC(=O)OCC
Canonical SMILES:
CCOC(=O)CCCC(=O)CC(=O)OCC
InChI:
InChI=1S/C11H18O5/c1-3-15-10(13)7-5-6-9(12)8-11(14)16-4-2/h3-8H2,1-2H3
InChIKey:
RTMQRCLOAACETL-UHFFFAOYSA-N

Cite this record

CBID:88130 http://www.chembase.cn/molecule-88130.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,7-diethyl 3-oxoheptanedioate
IUPAC Traditional name
1,7-diethyl 3-oxoheptanedioate
Synonyms
3-Oxoheptanedioic acid diethyl ester
Diethyl 3-oxoheptanedioate
Diethyl 3-oxopimelate
Diethyl 3-oxopimelate
Diethyl 3-oxoheptane-1,7-dioate
3-氧代庚二酸二乙酯
3-氧庚二酸二乙酯
CAS Number
40420-22-2
EC Number
254-912-0
MDL Number
MFCD00009214
Beilstein Number
1791883
PubChem SID
24886899
162075162
24853904
PubChem CID
575510

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 575510 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.009707  H Acceptors
H Donor LogD (pH = 5.5) 1.5066636 
LogD (pH = 7.4) 1.5056123  Log P 1.2733437 
Molar Refractivity 57.0686 cm3 Polarizability 22.68059 Å3
Polar Surface Area 69.67 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
130-132 °C/0.5 mmHg(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.084 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.447 expand Show data source
n20/D 1.447(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
≥90% (T) expand Show data source
Grade
technical expand Show data source
Linear Formula
C2H5OCOCH2CH2CH2COCH2COOC2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 232483 external link
Packaging
1, 5 g in glass bottle
Application
Reactant involved in:
• Regioselective one-pot synthesis of 1,3,4-trisubstituted-1H-pyrazoles1
• Synthesis of lupinine via stereoselective multicomponent condensation2
• Solvent-free condensation of β-keto esters with amidoximes3
Sigma Aldrich - 75943 external link
Application
Reactant involved in:
• Regioselective one-pot synthesis of 1,3,4-trisubstituted-1H-pyrazoles1
• Synthesis of lupinine via stereoselective multicomponent condensation2
• Solvent-free condensation of β-keto esters with amidoximes3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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