Diethyl Allylmalonate

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Molecular Formula:

C10H16O4

Molecular Weight:

200.23

CAS Number:

2049-80-1

Catalog Number:

2049-80-1

Product Information

Molecular Formula:

C10H16O4

Molecular Weight:

200.23

Description

Diethyl Allylmalonate (CAS# 2049-80-1) is an important intermediate in the synthesis of vitamins B1 and B6, barbiturates, non-steroidal anti-inflammatory agents, other pharmaceuticals, agrochemicals and flavor/fragrance compounds.

Synonyms

2-prop-2-enylpropanedioic acid diethyl ester; diethyl 2-prop-2-enylpropanedioate

IUPAC Name

diethyl 2-prop-2-enylpropanedioate

Canonical SMILES

CCOC(=O)C(CC=C)C(=O)OCC

InChI

InChI=1S/C10H16O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h4,8H,1,5-7H2,2-3H3

InChI Key

GDWAYKGILJJNBB-UHFFFAOYSA-N

Boiling Point

222-223 °C (lit.)

Flash Point

159.8 °CF - closed cup

Purity

95 %

Density

1.015 g/mL at 25 °C (lit.)

Refractive Index

n20/D 1.431 (lit.)

LogP

1.30490

Safety Information

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

1.9

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

200.10485899 g/mol

Monoisotopic Mass

200.10485899 g/mol

Topological Polar Surface Area

52.6Å²

Heavy Atom Count

Formal Charge

Complexity

192

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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Diethyl Allylmalonate

Product Information

Safety Information

Computed Properties

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