Chemical Properties of (3S,3aR)-3-Butyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one (CAS 4567-33-3)

(3S,3aR)-3-Butyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one

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InChI
InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m0/s1
InChI Key
UPJFTVFLSIQQAV-GXSJLCMTSA-N
Formula
C12H18O2
SMILES
CCCCC1OC(=O)C2=CCCCC21
Molecular Weight1
194.27
CAS
4567-33-3
Other Names
  • (3S,3aR)-(-)-Sedanolide
  • trans-Sedanolide
  • trans-Neocnidilide
  • Sedanolide, trans-
  • 1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, (3S,3aR)-
  • Neocnidilide
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Physical Properties

Property Value Unit Source
ΔfG° -53.02 kJ/mol Joback Calculated Property
ΔfH°gas -387.28 kJ/mol Joback Calculated Property
ΔfusH° 25.13 kJ/mol Joback Calculated Property
ΔvapH° 52.36 kJ/mol Joback Calculated Property
log10WS -3.22 Crippen Calculated Property
logPoct/wat 2.828 Crippen Calculated Property
McVol 161.360 ml/mol McGowan Calculated Property
Pc 2530.27 kPa Joback Calculated Property
Inp 1735.00 NIST
Tboil 599.16 K Joback Calculated Property
Tc 822.08 K Joback Calculated Property
Tfus 358.39 K Joback Calculated Property
Vc 0.612 m3/kmol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [437.41; 534.98] J/mol×K [599.16; 822.08] Show Hide
Cp,gas 437.41 J/mol×K 599.16 Joback Calculated Property
Cp,gas 456.37 J/mol×K 636.31 Joback Calculated Property
Cp,gas 474.21 J/mol×K 673.47 Joback Calculated Property
Cp,gas 490.96 J/mol×K 710.62 Joback Calculated Property
Cp,gas 506.65 J/mol×K 747.77 Joback Calculated Property
Cp,gas 521.32 J/mol×K 784.93 Joback Calculated Property
Cp,gas 534.98 J/mol×K 822.08 Joback Calculated Property

Similar Compounds

sedanolide. (3aR,4aS,5R,9aS)-5,8-Dimethyl-3-methylene-3a,4,4a,5,6,7,9,9a-octahydroazuleno[6,5-b]furan-2(3H)-one. Hanphyllin. Costunolide. Santamarine. Azuleno[4,5-b]furan-2(3H)-one, 3a,4,6a,7,8,9,9a,9b-octahydro-6-methyl-3,9-bis(methylene)-, [3aS-(3a«alpha»,6a«alpha»,9a«alpha»,9b«beta»)]-. 2H-Cyclohepta[b]furan-2-one, 6-[1-(acetyloxy)-3-oxobutyl]-3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-. Chrysanthenyl angelate. cis-Chrysanthenyl angelate. trans-Chrysanthenyl angelate. Eudesma-5,11(13)-dien-8,12-olide. 5,8a-Dimethyl-3-methylene-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one. Gazaniolide. 10-Epigazaniolide. Naphtho(2,3-b)furan-2(3H)-one, decahydro-8a-methyl-3,5-bis(methylene)-, (3aR-(3a«alpha»,4a«alpha»,8a«beta»,9a«alpha»))-.

Find more compounds similar to (3S,3aR)-3-Butyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one.

Sources

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