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4303-49-5 molecular structure
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1,3-diethyl (2H2)propanedioate

ChemBase ID: 151402
Molecular Formular: C7H12O4
Molecular Mass: 160.16778
Monoisotopic Mass: 160.07355886
SMILES and InChIs

SMILES:
C(C(=O)OCC)C(=O)OCC
Canonical SMILES:
CCOC(=O)CC(=O)OCC
InChI:
InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
InChIKey:
IYXGSMUGOJNHAZ-UHFFFAOYSA-N

Cite this record

CBID:151402 http://www.chembase.cn/molecule-151402.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl (2H2)propanedioate
IUPAC Traditional name
1,3-diethyl (2H2)propanedioate
Synonyms
Diethyl malonate-d2
丙二酸二乙酯-d2
CAS Number
4303-49-5
MDL Number
MFCD00064456
PubChem SID
162245556
24857631
PubChem CID
12197541

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
293059 external link Add to cart Please log in.
Data Source Data ID
PubChem 12197541 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.359425  H Acceptors
H Donor LogD (pH = 5.5) 0.67428666 
LogD (pH = 7.4) 0.674282  Log P 0.6742868 
Molar Refractivity 38.0232 cm3 Polarizability 15.247779 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)
Melting Point
-51--50 °C(lit.) expand Show data source
Boiling Point
199 °C(lit.) expand Show data source
Flash Point
100 °C expand Show data source
212 °F expand Show data source
Density
1.068 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.4134(lit.) expand Show data source
Mass Shift
M+2 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 162.15 by atom % calculation expand Show data source
Linear Formula
CD2(CO2C2H5)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 293059 external link
Packaging
5 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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