Chemical Properties of 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(2-methylpropyl)- (CAS 28822-58-4)

InChI

InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)

InChI Key

APIXJSLKIYYUKG-UHFFFAOYSA-N

Formula

C10H14N4O2

SMILES

CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21

Molecular Weight¹

222.24

CAS

28822-58-4

Other Names

• IBMX
• IMX
• Isobutylmethylxanthine
• 3-Isobutyl-1-methylxanthine
• Methylisobutylxanthine
• 1-Methyl-3-isobutylxanthine
• SC 2964
• Xanthine, 3-Isobutyl-1-methyl-
• 3-Isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione
• Xanthine, 1-methyl-3-(2-methylpropyl)
• NSC 165960
• 3,7-dihydro-3-isobutyl-1-methyl-1H-purine-2,6-dione

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6867		Relay (1.0) Calculated Property
ΔfG°	158.16	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-270.36	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	96.18	kJ/mol	Relay (1.0) Calculated Property
IE	8.27	eV	Relay (1.0) Calculated Property
log10WS	-1.68		Relay (1.0) Calculated Property
logPoct/wat	-0.403		Crippen Calculated Property
McVol	164.500	ml/mol	McGowan Calculated Property
Pc	2815.85	kPa	Relay (1.0-beta) Calculated Property
Inp	[2150.00; 2150.00]
Inp	2150.00		NIST
Inp	2150.00		NIST
Inp	2150.00		NIST
Tboil	627.42	K	Relay (1.0) Calculated Property
Tc	904.50	K	Relay (1.0) Calculated Property
Tfus	474.71	K	Relay (1.0) Calculated Property
Vc	0.635	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(2-methylpropyl)-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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