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1619-62-1 molecular structure
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1,3-diethyl 2,2-dimethylpropanedioate

ChemBase ID: 139879
Molecular Formular: C9H16O4
Molecular Mass: 188.22094
Monoisotopic Mass: 188.10485899
SMILES and InChIs

SMILES:
CCOC(=O)C(C)(C)C(=O)OCC
Canonical SMILES:
CCOC(=O)C(C(=O)OCC)(C)C
InChI:
InChI=1S/C9H16O4/c1-5-12-7(10)9(3,4)8(11)13-6-2/h5-6H2,1-4H3
InChIKey:
UELKSYXXNGHTSE-UHFFFAOYSA-N

Cite this record

CBID:139879 http://www.chembase.cn/molecule-139879.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2,2-dimethylpropanedioate
IUPAC Traditional name
1,3-diethyl 2,2-dimethylpropanedioate
Synonyms
1,3-diethyl 2,2-dimethylpropanedioate
Diethyl dimethylmalonate
二甲基丙二酸二乙酯
CAS Number
1619-62-1
EC Number
216-582-6
MDL Number
MFCD00009128
PubChem SID
162234126
24848617
PubChem CID
15382

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15382 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7732873  LogD (pH = 7.4) 1.7732873 
Log P 1.7732873  Molar Refractivity 47.0987 cm3
Polarizability 18.894217 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
192 °C(lit.) expand Show data source
Flash Point
159.8 °F expand Show data source
71 °C expand Show data source
Density
0.991 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.412(lit.) expand Show data source
Hydrophobicity(logP)
2.185 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-52/53 expand Show data source
Safety Statements
61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Linear Formula
(CH3)2C(CO2C2H5)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 143901 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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