Chemical Properties of Barbituric acid, 5-allyl-5-isobutyl- (CAS 77-26-9)

Barbituric acid, 5-allyl-5-isobutyl-

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InChI
InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
InChI Key
UZVHFVZFNXBMQJ-UHFFFAOYSA-N
Formula
C11H16N2O3
SMILES
C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
Molecular Weight1
224.26
CAS
77-26-9
Other Names
  • 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-methylpropyl)-5-(2-propenyl)-
  • 5-Allyl-5-(2'-methyl-n-propyl) barbituric acid
  • 5-Allyl-5-(2-methylpropyl)barbituric acid
  • 5-Allyl-5-isobutyl-2,4,6(1H,3H,5H)-pyrimidinetrione
  • 5-Allyl-5-isobutylbarbituric acid
  • Alisobumal
  • Allylbarbital
  • Allylbarbitone
  • Allylbarbituric acid
  • Allylisobutylbarbital
  • Allylisobutylbarbituric acid
  • Barbituric acid, 5-allyl-5-isobutyl-
  • Butalbarbital
  • Isobutylallylbarbituric acid
  • Isobutylallylbarturic acid
  • Itobarbital
  • Optalidon
  • Profundal
  • Sandoptal
  • Tetrallobarbital
Sources

Physical Properties

Property Value Unit Source
Δf -46.25 kJ/mol Joback Calculated Property
Δfgas -418.14 kJ/mol Joback Calculated Property
Δfus 22.69 kJ/mol Joback Calculated Property
Δvap 64.56 kJ/mol Joback Calculated Property
logPoct/wat 0.96 Crippen Calculated Property
Pc 3022.28 kPa Joback Calculated Property
Tboil 767.67 K Joback Calculated Property
Tc 1025.00 K Joback Calculated Property
Tfus 642.97 K Joback Calculated Property
Vc 0.65 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 524.76 J/mol×K 767.67 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
>CH- 1
>C=O (ring) 3
=CH2 1
>NH (ring) 2
-CH2- 2
=CH- 1
>C< (ring) 1
-CH3 2

Similar Compounds

Barbituric acid, 5-allyl-5-neopentyl-. 5-Allyl-5-butylbarbituric acid. Talbutal. Brallobarbital M (des-Br, OH). 2,4,6(1H,3h,5h)-pyrimidinetrione, 5-ethyl-5-(2-propenyl)-. Allobarbital. Barbituric acid, 5-(2-bromoallyl)-5-propyl-. Di-n-propylbarbituric acid. Butethal. 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylethyl)-5-(2-propenyl)-. Barbituric acid, 5-ethyl-5-isoamyl-. Barbituric acid, 5-ethyl-5-n-hexyl-. Butabarbital. 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-bromo-2-propenyl)-5-(1-methylpropyl)-. Cyclopentobarbital.

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