Chemical Properties of 2-BUTENAL, 3-METHYL- (CAS 107-86-8)

InChI

InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3

InChI Key

SEPQTYODOKLVSB-UHFFFAOYSA-N

Formula

C5H8O

SMILES

CC(C)=CC=O

Molecular Weight¹

84.12

CAS

107-86-8

Other Names

• 3,3-Dimethylacrolein
• 3-Methyl-2-butenal
• 3-Methyl-2-butenaldehyde
• 3-Methylbut-2-enal
• 3-Methylcrotonaldehyde
• 3-methyl-2-butenal (prenal)
• Crotonaldehyde, 3-methyl-
• NSC 149164
• Prenal
• Senecialdehyde
• Senecioaldehyde
• «beta»,«beta»-Dimethylacrolein
• «beta»,«beta»-Dimethylacrylic aldehyde
• «beta»-Methylcrotonaldehyde

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	856.90	kJ/mol	NIST
BasG	825.00	kJ/mol	NIST
ΔfH°gas	-143.99	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	9.89	kJ/mol	Joback Calculated Property
ΔvapH°	42.15	kJ/mol	Relay (1.0) Calculated Property
IE	9.25	eV	Relay (1.0) Calculated Property
log10WS	-0.24		Relay (1.0) Calculated Property
logPoct/wat	1.151		Crippen Calculated Property
McVol	78.580	ml/mol	McGowan Calculated Property
Inp	[737.00; 800.00]
Inp	791.00		NIST
Inp	781.00		NIST
Inp	748.40		NIST
Inp	783.30		NIST
Inp	Outlier 737.00		NIST
Inp	800.00		NIST
Inp	796.00		NIST
Inp	758.00		NIST
Inp	791.00		NIST
Inp	753.00		NIST
Inp	744.00		NIST
Inp	791.00		NIST
Inp	781.00		NIST
Inp	790.00		NIST
Inp	782.00		NIST
Inp	790.00		NIST
Inp	781.00		NIST
Inp	753.00		NIST
Inp	780.00		NIST
Inp	791.00		NIST
Inp	781.00		NIST
Inp	782.00		NIST
Inp	781.00		NIST
Inp	780.00		NIST
Inp	778.00		NIST
Inp	755.00		NIST
Inp	788.00		NIST
Inp	787.00		NIST
Inp	784.00		NIST
Inp	748.40		NIST
Inp	780.00		NIST
Inp	784.00		NIST
Inp	796.00		NIST
Ip	[1189.00; 1236.00]
Ip	1189.00		NIST
Ip	1202.00		NIST
Ip	1202.00		NIST
Ip	1215.00		NIST
Ip	1212.00		NIST
Ip	1215.00		NIST
Ip	1200.00		NIST
Ip	1230.00		NIST
Ip	1221.00		NIST
Ip	1222.00		NIST
Ip	1220.50		NIST
Ip	1199.00		NIST
Ip	1233.00		NIST
Ip	1206.00		NIST
Ip	1236.00		NIST
Ip	1189.00		NIST
Ip	1215.00		NIST
Ip	1220.50		NIST
Ip	1199.00		NIST
Ip	1236.00		NIST
Tboil	407.20	K	NIST
Tfus	253.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[102.61; 237.21]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-4.13000e+00
Coefficient B			4.73240e-01
Coefficient C			-3.27300e-04
Coefficient D			9.54000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	102.61	J/mol×K	273.00	Calculated Property
Cp,gas	126.55	J/mol×K	353.78	Calculated Property
Cp,gas	147.54	J/mol×K	434.56	Calculated Property
Cp,gas	165.88	J/mol×K	515.33	Calculated Property
Cp,gas	181.88	J/mol×K	596.11	Calculated Property
Cp,gas	195.83	J/mol×K	676.89	Calculated Property
Cp,gas	208.03	J/mol×K	757.67	Calculated Property
Cp,gas	218.80	J/mol×K	838.44	Calculated Property
Cp,gas	228.42	J/mol×K	919.22	Calculated Property
Cp,gas	237.21	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[302.72; 432.67]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.49139e+01
Coefficient B			-3.63291e+03
Coefficient C			-5.43380e+01
Temperature range, min.			302.72
Temperature range, max.			432.67
Pvap	1.33	kPa	302.72	Calculated Property
Pvap	2.98	kPa	317.16	Calculated Property
Pvap	6.12	kPa	331.60	Calculated Property
Pvap	11.70	kPa	346.04	Calculated Property
Pvap	21.05	kPa	360.48	Calculated Property
Pvap	35.93	kPa	374.91	Calculated Property
Pvap	58.55	kPa	389.35	Calculated Property
Pvap	91.65	kPa	403.79	Calculated Property
Pvap	138.44	kPa	418.23	Calculated Property
Pvap	202.64	kPa	432.67	Calculated Property

Similar Compounds

Find more compounds similar to 2-BUTENAL, 3-METHYL-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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