Diethyl malonate - CAS 105-53-3

Technical Data

IUPAC Name:	diethyl propanedioate
Description:	Diethyl malonate (CAS# 105-53-3) is used in the preparation of barbiturates, artificial flavourings, vitamin B1, and vitamin B6 as well as in perfumes.
Molecular Weight:	160.17
Molecular Formula:	C7H12O4
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
InChI Key:	IYXGSMUGOJNHAZ-UHFFFAOYSA-N
Boiling Point:	199 ℃
Melting Point:	-50°C
Flash Point:	90°C
Density:	1.055 g/cm³
Solubility:	water, 23200 mg/L @ 37 °C (exp)
Appearance:	Colorless clear liquid (est)
Storage:	Store in a cool, dry place. Keep container closed when not in use.
Decomposition:	Hazardous decomposition products formed under fire conditions. - carbon oxides
MDL:	MFCD00009195
LogP:	0.50270
Refractive Index:	1.413-1.415
Stability:	Stable. Combustible. Incompatible with strong oxidizing agents,
Vapor Pressure:	0.26 [mmHg]

GHS Hazard Statement:	H319 (99.96%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P264, P280, P305+P351+P338, and P337+P313
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
23449067	20130227	Synthesis, antibacterial and antifungal activity of some new pyrazoline and pyrazole derivatives	Molecules (Basel, Switzerland)
22592977	20120801	Synthesis and spectral characterization of new bis(2-(pyrimidin-2-yl)ethoxy)alkanes and their pharmacological activity	Archiv der Pharmazie
22551457	20120516	A redox-reconfigurable, ambidextrous asymmetric catalyst	Journal of the American Chemical Society
22347059	20120201	Diethyl 2,2-bis-(3,5-di-tert-butyl-4-hy-droxy-benz-yl)malonate	Acta crystallographica. Section E, Structure reports online
22083389	20120114	Synthesis of functionalized tetrahydro-1,3-diazepin-2-ones and 1-carbamoyl-1H-pyrroles via ring expansion and ring expansion/ring contraction of tetrahydropyrimidines	Organic & biomolecular chemistry

Complexity:	125
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	160.07355886
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	160.07355886
Rotatable Bond Count:	6
Topological Polar Surface Area:	52.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1