Chemical Properties of 2-Butenal, 2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)- (CAS 3155-71-3)

InChI

InChI=1S/C14H22O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7,10H,5-6,8-9H2,1-4H3/b11-7+

InChI Key

FJCQUJKUMKZEMH-YRNVUSSQSA-N

Formula

C14H22O

SMILES

CC(C=O)=CCC1=C(C)CCCC1(C)C

Molecular Weight¹

206.32

CAS

3155-71-3

Other Names

• Boronia butenal
• 2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-butenal

• 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).
• 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
ΔfG°	68.81	kJ/mol	Joback Calculated Property
ΔfH°gas	-206.04	kJ/mol	Joback Calculated Property
ΔfusH°	19.18	kJ/mol	Joback Calculated Property
ΔvapH°	54.41	kJ/mol	Joback Calculated Property
log10WS	-4.32		Crippen Calculated Property
logPoct/wat	4.048		Crippen Calculated Property
McVol	190.230	ml/mol	McGowan Calculated Property
Pc	2113.89	kPa	Joback Calculated Property
Inp	[1584.00; 1584.20]
Inp	1584.20		NIST
Inp	1584.00		NIST
Inp	1584.20		NIST
Tboil	601.33	K	Joback Calculated Property
Tc	815.54	K	Joback Calculated Property
Tfus	327.58	K	Joback Calculated Property
Vc	0.735	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[487.74; 584.81]	J/mol×K	[601.33; 815.54]
Cp,gas	487.74	J/mol×K	601.33	Joback Calculated Property
Cp,gas	506.02	J/mol×K	637.03	Joback Calculated Property
Cp,gas	523.29	J/mol×K	672.73	Joback Calculated Property
Cp,gas	539.68	J/mol×K	708.44	Joback Calculated Property
Cp,gas	555.31	J/mol×K	744.14	Joback Calculated Property
Cp,gas	570.31	J/mol×K	779.84	Joback Calculated Property
Cp,gas	584.81	J/mol×K	815.54	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Butenal, 2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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