Diethyl Allylmalonate

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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
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
8
Exact Mass
200.10485899 g/mol
Monoisotopic Mass
200.10485899 g/mol
Topological Polar Surface Area
52.6Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
192
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
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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