Chemical Properties of 9H-adenine, n^6-(3,3-dimethyl-4-hydroxy-n-butyl)- (CAS 116295-96-6)

InChI

InChI=1S/C11H17N5O/c1-11(2,5-17)3-4-12-9-8-10(14-6-13-8)16-7-15-9/h6-7,17H,3-5H2,1-2H3,(H2,12,13,14,15,16)

InChI Key

DHFKVLLVIVQUGC-UHFFFAOYSA-N

Formula

C11H17N5O

SMILES

CC(C)(CO)CCNc1nc[nH]c2ncnc1-2

Molecular Weight¹

235.29

CAS

116295-96-6

Other Names

• 9H-adenine, n

• 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).
• 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

Similar Compounds

Find more compounds similar to 9H-adenine, n^6-(3,3-dimethyl-4-hydroxy-n-butyl)-.

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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