Chemical Properties of 2-Isoamylpyrazine (CAS 40790-22-5)

InChI

InChI=1S/C9H14N2/c1-8(2)3-4-9-7-10-5-6-11-9/h5-8H,3-4H2,1-2H3

InChI Key

ILKAUWPPPOYQHF-UHFFFAOYSA-N

Formula

C9H14N2

SMILES

CC(C)CCc1cnccn1

Molecular Weight¹

150.22

CAS

40790-22-5

Other Names

• 3-Methylbutylpyrazine
• Isopentyl pyrazine
• Pyrazine, (3-methylbutyl)

• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔvapH°	62.11	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.065		Crippen Calculated Property
McVol	133.870	ml/mol	McGowan Calculated Property
Inp	[1156.00; 1157.00]
Inp	1156.00		NIST
Inp	1157.00		NIST
Inp	1157.00		NIST
Inp	1157.00		NIST
Inp	1156.00		NIST
I	[1530.00; 1530.00]
I	1530.00		NIST
I	1530.00		NIST
Tboil	481.07	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to 2-Isoamylpyrazine.

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

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.
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