Chemical Properties of Retinoic acid, methyl ester (CAS 339-16-2)

Retinoic acid, methyl ester

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InChI
InChI=1S/C21H30O2/c1-16(9-7-10-17(2)15-20(22)23-6)12-13-19-18(3)11-8-14-21(19,4)5/h7,9-10,12-13,15H,8,11,14H2,1-6H3/b10-7+,13-12+,16-9+,17-15+
InChI Key
SREQLAJQLXPNMC-DXYSAURFSA-N
Formula
C21H30O2
SMILES
COC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
Molecular Weight1
314.46
CAS
339-16-2
Other Names
  • All-trans-Vitamin A acid methyl ester
  • Methyl retinoate
  • Retinoic acid, methyl ester, all-trans-
  • Ro 4-3781
  • Vitamin A acid methyl ester
Sources

Physical Properties

Property Value Unit Source
Δf 225.46 kJ/mol Joback Calculated Property
Δfgas -167.87 kJ/mol Joback Calculated Property
Δfus 37.10 kJ/mol Joback Calculated Property
Δvap 72.38 kJ/mol Joback Calculated Property
logPoct/wat 5.691 Crippen Calculated Property
Pc 1357.63 kPa Joback Calculated Property
Tboil 801.48 K Joback Calculated Property
Tc 1021.53 K Joback Calculated Property
Tfus 407.43 K Joback Calculated Property
Vc 1.075 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 836.85 J/mol×K 801.48 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-O- (nonring) 1
-CH3 6
=C< (ring) 2
=C< 2
=CH- 6
>C< (ring) 1
>C=O (nonring) 1
-CH2- (ring) 3

Similar Compounds

Retinol, acetate. Retinal, 9-cis-. Retinal. Retinol. Retinyl butanoate. .beta.,.beta.-Carotene. Retinyl hexanoate. Retinol, hexadecanoate, 11-cis-. Retinyl dodecanoate. Retinyl octanoate. Vitamin A palmitate. Retinyl decanoate. B-Ionene. 2-Propenal, 3-(2,6,6-trimethyl-1-cyclohexen-1-yl)-. 3-Buten-2-ol, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-.

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