Chemical Properties of Wine lactone (CAS 182699-77-0)

Wine lactone

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InChI
InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5,7-9H,3-4H2,1-2H3/t7-,8-,9-/m1/s1
InChI Key
NQWBFQXRASPNLB-IWSPIJDZSA-N
Formula
C10H14O2
SMILES
CC1=CC2OC(=O)C(C)C2CC1
Molecular Weight1
166.22
CAS
182699-77-0
Other Names
  • 3,4,5,7a-tetrahydro-3,6-dimethyl-2(3 H)-benzofuranone (wine lactone)
  • 3a,4,5,7a-Tetrahydro-3,6-dimethyl-2(3H)-benzofuranon (wine lactone)
  • Wine lactone, (3S, 3aS, 7aR)
  • wine lactone (3a,4,5,7a-Tetrahydro-3,6-dimethyl-2(3H)-benzofuranone)
Sources

Physical Properties

Property Value Unit Source
Δf -77.57 kJ/mol Joback Calculated Property
Δfgas -366.34 kJ/mol Joback Calculated Property
Δfus 21.02 kJ/mol Joback Calculated Property
Δvap 47.60 kJ/mol Joback Calculated Property
logPoct/wat 1.90 Crippen Calculated Property
Pc 2989.32 kPa Joback Calculated Property
Tboil 548.73 K Joback Calculated Property
Tc 780.29 K Joback Calculated Property
Tfus 331.61 K Joback Calculated Property
Vc 0.50 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 339.65 J/mol×K 548.73 Joback Calculated Property

Molecular Descriptors

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

Similar Compounds

Wine lactone, (3S, 3aR, 7aR). 2(3H)-Benzofuranone, 3a,4,5,7a-tetrahydro-3,6-dimethyl-. 3a,4,5,7a-tetrahydro-3,6-dimethyl- 2(3H)-benzofuranone. Wine lactone, (3R, 3aR, 7aS). Wine lactone, (3S, 3aR, 7aS). Wine lactone, (3R, 3aS, 7aR). Wine lactone, (3R, 3aS, 7aS). Wine lactone, (3S, 3aS, 7aS). Wine lactone, (3R, 3aR, 7aR). Cyclodeca[b]furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-3,6,10-trimethyl-, [3S-(3R*,3aR*,6E,10E,11aR*)]-. cis-Piperitol, acetate. trans-piperitol acetate. 6-(isopropyl)-3-methylcyclohex-2-en-1-yl acetate. Dill ether. 3,6-Dimethyl-2,3,3a,4,5,7a-hexahydrobenzofuran.

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