Chemical Properties of N-Methyl-1-(1,3-benzodioxol-5-yl)-2-butanamine (CAS 135795-90-3)

InChI

InChI=1S/C12H17NO2/c1-3-10(13-2)6-9-4-5-11-12(7-9)15-8-14-11/h4-5,7,10,13H,3,6,8H2,1-2H3

InChI Key

USWVWJSAJAEEHQ-UHFFFAOYSA-N

Formula

C12H17NO2

SMILES

CCC(Cc1ccc2c(c1)OCO2)NC

Molecular Weight¹

207.27

CAS

135795-90-3

Other Names

• MBDB
• 2-Butanamine, 1-(3,4-methylenedioxyphenyl), N-methyl
• 2-Methylamino-1-(3,4-methylenedioxyphenyl)butane
• (.+/-.)-MBDB

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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	0.5855		Relay (1.0) Calculated Property
ΔfG°	126.48	kJ/mol	Joback Calculated Property
ΔfH°gas	-241.90	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.70	kJ/mol	Joback Calculated Property
ΔvapH°	73.79	kJ/mol	Relay (1.0) Calculated Property
IE	7.77	eV	Relay (1.0) Calculated Property
log10WS	-1.70		Relay (1.0) Calculated Property
logPoct/wat	1.956		Crippen Calculated Property
McVol	167.040	ml/mol	McGowan Calculated Property
Pc	2761.36	kPa	Joback Calculated Property
Inp	[1654.50; 1654.50]
Inp	1654.50		NIST
Inp	1654.50		NIST
Tboil	558.07	K	Relay (1.0) Calculated Property
Tc	791.43	K	Relay (1.0) Calculated Property
Tfus	317.62	K	Relay (1.0) Calculated Property
Vc	0.619	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[445.14; 522.85]	J/mol×K	[625.64; 843.18]
Cp,gas	445.14	J/mol×K	625.64	Joback Calculated Property
Cp,gas	460.34	J/mol×K	661.90	Joback Calculated Property
Cp,gas	474.55	J/mol×K	698.15	Joback Calculated Property
Cp,gas	487.84	J/mol×K	734.41	Joback Calculated Property
Cp,gas	500.28	J/mol×K	770.66	Joback Calculated Property
Cp,gas	511.93	J/mol×K	806.92	Joback Calculated Property
Cp,gas	522.85	J/mol×K	843.18	Joback Calculated Property

Similar Compounds

Find more compounds similar to N-Methyl-1-(1,3-benzodioxol-5-yl)-2-butanamine.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.