3-Methyldihydrofuran-2,5-dione

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Molecular Formula:

C5H6O3

Molecular Weight:

114.10

CAS Number:

4100-80-5

Catalog Number:

4100-80-5

Product Information

Molecular Formula:

C5H6O3

Molecular Weight:

114.10

Description

3-Methyldihydrofuran-2,5-dione (CAS# 4100-80-5) is reported to be a pollutant which occurs as partially oxidized organic component in urban aerosol.

Synonyms

3-methyloxolane-2,5-dione; 3-methyloxolane-2,5-dione

IUPAC Name

3-methyloxolane-2,5-dione

Canonical SMILES

CC1CC(=O)OC1=O

InChI

InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h3H,2H2,1H3

InChI Key

DFATXMYLKPCSCX-UHFFFAOYSA-N

Boiling Point

238-240 °C (lit.)

Melting Point

33-35 °C (lit.)

Flash Point

235.4 °CF - closed cup

Purity

98 %

Density

1.22 g/mL at 25 °C (lit.)

Appearance

Low mp solid or liquid

LogP

0.09600

Safety Information

Hazards

H315 - H319 - H335

Precautionary Statement

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501

Signal Word

Warning

Computed Properties

XLogP3

0.1

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

114.031694049 g/mol

Monoisotopic Mass

114.031694049 g/mol

Topological Polar Surface Area

43.4Å²

Heavy Atom Count

Formal Charge

Complexity

139

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

The molarity calculator equation

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

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The dilution calculator equation

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

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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3-Methyldihydrofuran-2,5-dione

Product Information

Safety Information

Computed Properties

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