DBE-4 dibasic ester - CAS 106-65-0

Catalog:	BB001899
Product Name:	DBE-4 dibasic ester
CAS:	106-65-0
Synonyms:	dimethyl butanedioate
Application:	Used as a solvent for fruit flavors and a synthetic flavor.

Technical Data

IUPAC Name:	dimethyl butanedioate
Description:	DBE-4 dibasic ester (CAS# 106-65-0) is a reagent to evaluate the pharmacokinetic parameters of quinoline acylsulfonamides as potent and selective antagonists of EP4 receptor which is used for the treatment for chronic inflammation.
Molecular Weight:	146.14
Molecular Formula:	C6H10O4
Canonical SMILES:	COC(=O)CCC(=O)OC
InChI:	InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3
InChI Key:	MUXOBHXGJLMRAB-UHFFFAOYSA-N
Boiling Point:	196 °C
Melting Point:	18 °C
Flash Point:	98 °C
Purity:	> 99 %
Density:	1.117 g/cm³
Solubility:	water, 25000 mg/L @ 20 °C (exp)
Appearance:	Colorless liquid.
Storage:	Sealed in dry, Room Temperature
Decomposition:	When heated to decomposition it emits acrid smoke and irritating vapors
MDL:	MFCD00008466
LogP:	0.11260
Refractive Index:	1.42
Stability:	Stable. Combustible. Incompatible with oxidizing agents, acids, bases, reducing agents.
Vapor Pressure:	0.3 mm Hg at 68 °F (NTP, 1992);0.41 mmHg;0.3 mmHg at 68°F

GHS Hazard Statement:	H319 (94.89%): 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
26988305	20160415	Inhibitors of HIV-1 maturation: Development of structure-activity relationship for C-28 amides based on C-3 benzoic acid-modified triterpenoids	Bioorganic & medicinal chemistry letters
26683377	20160212	Dimethyl Fumarate Inhibits the Nuclear Factor κB Pathway in Breast Cancer Cells by Covalent Modification of p65 Protein	The Journal of biological chemistry
23008214	20121105	Understanding the solvent effect on the catalytic oxidation of 1,4-butanediol in methanol over Au/TiO2 catalyst: NMR diffusion and relaxation studies	Chemistry (Weinheim an der Bergstrasse, Germany)
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Complexity:	114
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	146.05790880
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	146.05790880
Rotatable Bond Count:	5
Topological Polar Surface Area:	52.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4