Chemical Properties of (6S,7R)-Bisabolone (CAS 72441-70-4)

(6S,7R)-Bisabolone

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InChI
InChI=1S/C15H24O/c1-11(2)6-5-7-13(4)14-9-8-12(3)10-15(14)16/h6,10,13-14H,5,7-9H2,1-4H3
InChI Key
KNOUERLLBMJGLF-UHFFFAOYSA-N
Formula
C15H24O
SMILES
CC(C)=CCCC(C)C1CCC(C)=CC1=O
Molecular Weight1
220.35
CAS
72441-70-4
Sources

Physical Properties

Property Value Unit Source
Δf 66.84 kJ/mol Joback Calculated Property
Δfgas -287.85 kJ/mol Joback Calculated Property
Δfus 22.15 kJ/mol Joback Calculated Property
Δvap 54.26 kJ/mol Joback Calculated Property
logPoct/wat 4.29 Crippen Calculated Property
Pc 1838.84 kPa Joback Calculated Property
Tboil 637.71 K Joback Calculated Property
Tc 853.69 K Joback Calculated Property
Tfus 313.65 K Joback Calculated Property
Vc 0.78 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 555.22 J/mol×K 637.71 Joback Calculated Property

Molecular Descriptors

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

Similar Compounds

1-Bisabolon. 3-Methyl-6-(6-methylhept-5-en-2-yl)cyclohex-2-enone. (6R,7R)-Bisabolone. 6R,7R-Bisabolone. «alpha»-bisabol-1-one. epi-«alpha»-Bisabol-1-one. Bisabolone (6S,7R). 2-Cyclohexen-1-one, 3-methyl-6-(1-methylethyl)-. 2-Cyclohexen-1-one, 3-methyl-6-(1-methylethyl)-, (S)-. Isopiperitone. 3-Oxo-p-menth-1-en-7-al. 2-Cyclohexen-1-one, 3-methyl-5-(1-methylethyl)-. 5-Oxo-«delta»4-decahydrobenzindene. 2,5,6-Trimethyl-2-cyclohexen-1-one. 4,7,7-Trimethylbicyclo[4.1.0]hept-3-en-2-one.

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