Chemical Properties of Methyl jasmonate (CAS 1211-29-6)

InChI

InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+/t10-,11-/m0/s1

InChI Key

GEWDNTWNSAZUDX-NNOMMRTBSA-N

Formula

C13H20O3

SMILES

CCC=CCC1C(=O)CCC1CC(=O)OC

Molecular Weight¹

224.30

CAS

1211-29-6

Other Names

• Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester, [1R-[1«alpha»,2«beta»(Z)]]-
• Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-penten-1-yl-, methyl ester, (1R,2R)-
• Cyclopentaneacetic acid, 3-oxo-trans-2-(cis-2-pentenyl), methyl ester
• Z-Methyl jasmonoate
• Methyl cis-jasmonate
• methyl [1R-[1«alpha»,2«beta»(Z)]]-3-oxo-2-(pent-2-enyl)cyclopentaneacetate

• 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.
• I : 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	0.4958		Relay (1.0) Calculated Property
ΔfG°	-188.87	kJ/mol	Joback Calculated Property
ΔfH°gas	-599.22	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.93	kJ/mol	Joback Calculated Property
ΔvapH°	78.95	kJ/mol	Relay (1.0) Calculated Property
IE	8.86	eV	Relay (1.0) Calculated Property
log10WS	-2.49		Relay (1.0) Calculated Property
logPoct/wat	2.501		Crippen Calculated Property
McVol	187.880	ml/mol	McGowan Calculated Property
Pc	2092.66	kPa	Joback Calculated Property
Inp	[1606.00; 1655.40]
Inp	1655.40		NIST
Inp	1629.00		NIST
Inp	1629.00		NIST
Inp	1606.00		NIST
Inp	1644.00		NIST
Inp	1615.00		NIST
Inp	1611.00		NIST
Inp	1611.00		NIST
Inp	1652.00		NIST
Inp	1607.00		NIST
Inp	1638.00		NIST
Inp	1612.00		NIST
Inp	1655.40		NIST
Inp	1612.00		NIST
I	[2303.00; 2345.00]
I	2338.00		NIST
I	2338.00		NIST
I	2303.00		NIST
I	2332.00		NIST
I	2345.00		NIST
I	2303.00		NIST
Tboil	543.16	K	Relay (1.0) Calculated Property
Tc	749.90	K	Relay (1.0) Calculated Property
Tfus	292.28	K	Relay (1.0) Calculated Property
Vc	0.629	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[522.90; 615.53]	J/mol×K	[655.72; 866.01]
Cp,gas	522.90	J/mol×K	655.72	Joback Calculated Property
Cp,gas	540.85	J/mol×K	690.77	Joback Calculated Property
Cp,gas	557.79	J/mol×K	725.82	Joback Calculated Property
Cp,gas	573.72	J/mol×K	760.87	Joback Calculated Property
Cp,gas	588.65	J/mol×K	795.91	Joback Calculated Property
Cp,gas	602.59	J/mol×K	830.96	Joback Calculated Property
Cp,gas	615.53	J/mol×K	866.01	Joback Calculated Property

Similar Compounds

Find more compounds similar to Methyl jasmonate.

Sources

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

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