Chemical Properties of 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-, (R)- (CAS 13410-15-6)

1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-, (R)-

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InChI
InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3/t6-/m0/s1
InChI Key
AIFNAMVERSBWPS-LURJTMIESA-N
Formula
C11H12O4
SMILES
COc1cc(O)c2c(c1)CC(C)OC2=O
Molecular Weight1
208.21
CAS
13410-15-6
Other Names
  • (-)-6-Methoxymellein
  • 6-Methoxymellein
  • Isocoumarin, 3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-, (R)-(-)-
Sources

Physical Properties

Property Value Unit Source
Δf -284.79 kJ/mol Joback Calculated Property
Δfgas -569.37 kJ/mol Joback Calculated Property
Δfus 28.00 kJ/mol Joback Calculated Property
Δvap 67.95 kJ/mol Joback Calculated Property
logPoct/wat 1.502 Crippen Calculated Property
Pc 3628.97 kPa Joback Calculated Property
Tboil 696.54 K Joback Calculated Property
Tc 942.94 K Joback Calculated Property
Tfus 508.35 K Joback Calculated Property
Vc 0.504 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 420.47 J/mol×K 696.54 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-O- (nonring) 1
-O- (ring) 1
>C=O (ring) 1
=CH- (ring) 2
=C< (ring) 4
-CH3 2
>CH- (ring) 1
-OH (phenol) 1
-CH2- (ring) 1

Similar Compounds

(-)-Mellein. 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-3-methyl-. Ethyl 2-hydroxy-4-methoxy-6-propylbenzoate. Zeranol. ethyl 4-methoxy-6-methylsalicylate. Propyl 2-hydroxy-4-methoxy-6-methylbenzoate. Butyl everninate. Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, methyl ester. Isopropyl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate. Ethyl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate. Ethyl 2,4-dihydroxy-6-methylbenzoate. Isotoralactone, TMS. Isopropyl 3-formyl-2,4-dihydroxy-6-methylbenzoate. Benzoic acid, 2,4-dimethoxy-6-methyl-, methyl ester. Propyl 2,4-dihydroxy-6-methylbenzoate.

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