Chemical Properties of 2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, methyl ester, (R)-(Z,E)- (CAS 7200-31-9)

2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, methyl ester, (R)-(Z,E)-

InChI
InChI=1S/C16H22O4/c1-11(8-14(18)20-5)6-7-16(19)12(2)9-13(17)10-15(16,3)4/h6-9,19H,10H2,1-5H3/b7-6+,11-8+/t16-/m0/s1
InChI Key
HHDYPZVHXGPCRG-XSMWWFTRSA-N
Formula
C16H22O4
SMILES
COC(=O)C=C(C)C=CC1(O)C(C)=CC(=O)CC1(C)C
Molecular Weight1
278.34
CAS
7200-31-9
Other Names
  • Methyl abscisate
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry. Do not hesitate to contact us for your projects.

Physical Properties

Property Value Unit Source
ΔfusH° 23.82 kJ/mol Joback Calculated Property
logPoct/wat 2.338 Crippen Calculated Property
McVol 227.420 ml/mol McGowan Calculated Property
Inp [2030.00; 2112.00]   Show Hide
Inp 2049.00 NIST
Inp 2030.00 NIST
Inp 2112.00 NIST
Inp 2030.00 NIST
Inp 2049.00 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.

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [696.10; 807.99] J/mol×K [829.47; 1049.82] Show Hide
Cp,gas 696.10 J/mol×K 829.47 Joback Calculated Property
Cp,gas 713.78 J/mol×K 866.20 Joback Calculated Property
Cp,gas 731.59 J/mol×K 902.92 Joback Calculated Property
Cp,gas 749.72 J/mol×K 939.65 Joback Calculated Property
Cp,gas 768.36 J/mol×K 976.37 Joback Calculated Property
Cp,gas 787.72 J/mol×K 1013.10 Joback Calculated Property
Cp,gas 807.99 J/mol×K 1049.82 Joback Calculated Property

Similar Compounds

(2E,4E)-Methyl abscisate. 6-Hydroxy-3-oxo-«alpha»-ionol (Vomifoliol). (S,E)-4-Hydroxy-3,5,5-trimethyl-4-(3-oxobut-1-en-1-yl)cyclohex-2-enone. 2-Cyclohexen-1-one, 4-hydroxy-3,5,5-trimethyl-4-(3-oxo-1-butenyl)-. 4-hydroxy-4-(3«xi»-hydroxy-1-butenyl)-3,5,5-trimethylcyclohex-2-en-1-one. Vomifoliol. ABA, Me-TMS. abscisic acid, Me. 8'-HOCH2-ABA, Me-TMS. Vomifoliol 2A, Gly, TFA. Vomifoliol 1A, Gly, TFA. (-)-11-nor-9-carboxy-.DELTA.9-THC, trimethylsilyl ether, trimethylsilyl ester. Propyl-1-tetrahydrocannabinol, TMS. Heptyl-1-tetrahydrocannabinol, TMS. 1-Tetrahydrocannabinol, TMS.

Find more compounds similar to 2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, methyl ester, (R)-(Z,E)-.

Sources

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.
These property values are available through the Cheméo API. A free account gives you an access key.