Home > Compound List > Compound details
603-67-8 molecular structure
click picture or here to close

1,3-diethyl 2-nitropropanedioate

ChemBase ID: 147332
Molecular Formular: C7H11NO6
Molecular Mass: 205.16534
Monoisotopic Mass: 205.05863708
SMILES and InChIs

SMILES:
CCOC(=O)C(C(=O)OCC)[N+](=O)[O-]
Canonical SMILES:
CCOC(=O)C(C(=O)OCC)[N+](=O)[O-]
InChI:
InChI=1S/C7H11NO6/c1-3-13-6(9)5(8(11)12)7(10)14-4-2/h5H,3-4H2,1-2H3
InChIKey:
DAKKWKYIQGMKOS-UHFFFAOYSA-N

Cite this record

CBID:147332 http://www.chembase.cn/molecule-147332.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2-nitropropanedioate
IUPAC Traditional name
1,3-diethyl 2-nitropropanedioate
Synonyms
Diethyl nitromalonate
Diethyl 2-nitromalonate
硝基丙二酸二乙酯
CAS Number
603-67-8
EC Number
210-052-8
MDL Number
MFCD00009142
PubChem SID
162241522
24856491
PubChem CID
97657

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 97657 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.669817  H Acceptors
H Donor LogD (pH = 5.5) 0.50624657 
LogD (pH = 7.4) 0.48382932  Log P 0.50654 
Molar Refractivity 42.6835 cm3 Polarizability 17.3633 Å3
Polar Surface Area 95.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
78-80 °C/0.2 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.174 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.428(lit.) 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
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 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
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Linear Formula
O2NCH(CO2C2H5)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 276111 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle