DBE-4 dibasic ester

Product Information

Molecular Formula:
C6H10O4
Molecular Weight:
146.14
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.
Synonyms
dimethyl butanedioate
IUPAC Name
dimethyl butanedioate
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.
Application
Used as a solvent for fruit flavors and a synthetic flavor.
Storage
Sealed in dry, Room Temperature
Refractive Index
1.42
Stability
Stable. Combustible. Incompatible with oxidizing agents, acids, bases, reducing agents.
LogP
0.11260
Vapor Pressure
0.3 mm Hg at 68 °F (NTP, 1992);0.41 mmHg;0.3 mmHg at 68°F
Decomposition
When heated to decomposition it emits acrid smoke and irritating vapors
Odor
PLEASANT, ETHEREAL, WINEY ODOR

Safety Information

Hazards
H319:
Causes serious eye irritation.
H373:
May cause damage to organs through prolonged or repeated exposure.
Precautionary Statement
P264, P280, P305+P351+P338, and P337+P313
Signal Word
Warning

Computed Properties

XLogP3
0.4
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
5
Exact Mass
146.05790880 g/mol
Monoisotopic Mass
146.05790880 g/mol
Topological Polar Surface Area
52.6Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
114
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

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Literatures

PMID Publication Date Title Journal
23008214 2012-11-05 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)
22730259 2012-08-01 Antimicrobial hydantoin-containing polyesters Macromolecular bioscience
22781119 2012-07-10 Metformin and phenethyl isothiocyanate combined treatment in vitro is cytotoxic to ovarian cancer cultures Journal of ovarian research
22364569 2012-02-24 Analysis of volatile organic compounds released from human lung cancer cells and from the urine of tumor-bearing mice Cancer cell international
22272304 2012-01-01 Reactive oxygen species stimulate insulin secretion in rat pancreatic islets: studies using mono-oleoyl-glycerol PloS one
22496810 2012-01-01 Investigation of mitochondrial dysfunction by sequential microplate-based respiration measurements from intact and permeabilized neurons PloS one
22662171 2012-01-01 Dopamine induced neurodegeneration in a PINK1 model of Parkinson's disease PloS one
21947382 2011-12-01 Metformin activates AMP-activated protein kinase in primary human hepatocytes by decreasing cellular energy status Diabetologia
22829187 2011-07-01 Glucocorticoid-induced cell death is mediated through reduced glucose metabolism in lymphoid leukemia cells Blood cancer journal
22043288 2011-01-01 Bioenergetic consequences of PINK1 mutations in Parkinson disease PloS one
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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