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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	28.51	kJ/mol	Joback Calculated Property
logPoct/wat	2.501		Crippen Calculated Property
McVol	187.880	ml/mol	McGowan 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	1612.00		NIST
Inp	1655.40		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

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[259.00; 656.62]	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			-1.58170e+01
Coefficient B			1.14094e+00
Coefficient C			-5.00600e-04
Coefficient D			3.21000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	259.00	J/mol×K	273.00	Calculated Property
Cp,gas	326.59	J/mol×K	353.78	Calculated Property
Cp,gas	388.09	J/mol×K	434.56	Calculated Property
Cp,gas	443.60	J/mol×K	515.33	Calculated Property
Cp,gas	493.22	J/mol×K	596.11	Calculated Property
Cp,gas	537.06	J/mol×K	676.89	Calculated Property
Cp,gas	575.22	J/mol×K	757.67	Calculated Property
Cp,gas	607.80	J/mol×K	838.44	Calculated Property
Cp,gas	634.90	J/mol×K	919.22	Calculated Property
Cp,gas	656.62	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Methyl jasmonate.

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
• 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.
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