Chemical Properties of Cholan-24-oic acid, 3,12-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,12«alpha»)- (CAS 1181-44-8)

Cholan-24-oic acid, 3,12-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,12«alpha»)-

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InChI
InChI=1S/C29H46O6/c1-17(7-12-27(32)33-6)23-10-11-24-22-9-8-20-15-21(34-18(2)30)13-14-28(20,4)25(22)16-26(29(23,24)5)35-19(3)31/h17,20-26H,7-16H2,1-6H3/t17-,20?,21?,22+,23-,24+,25+,26?,28+,29-/m0/s1
InChI Key
DESKMGPXRKEZPC-YZOMGJOVSA-N
Formula
C29H46O6
SMILES
COC(=O)CCC(C)C1CCC2C3CCC4CC(OC(C)=O)CCC4(C)C3CC(OC(C)=O)C12C
Molecular Weight1
490.67
CAS
1181-44-8
Other Names
  • 3«alpha»,12«alpha»-Dihydroxy-5«beta»-cholanoic acid, acetate-methyl ester
  • 3«alpha»,12«beta»-Dihydroxy-5«beta»-cholanoic acid, acetate-methyl ester
  • Deoxycholic acid, acetate-methyl ester
  • Methyl 3,12-diacetoxycholanate
Sources

Physical Properties

Property Value Unit Source
Δf -377.93 kJ/mol Joback Calculated Property
Δfgas -1192.39 kJ/mol Joback Calculated Property
Δfus 50.50 kJ/mol Joback Calculated Property
Δvap 103.89 kJ/mol Joback Calculated Property
logPoct/wat 5.71 Crippen Calculated Property
Pc 926.11 kPa Joback Calculated Property
Tboil 1116.79 K Joback Calculated Property
Tc 1367.31 K Joback Calculated Property
Tfus 698.83 K Joback Calculated Property
Vc 1.50 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 1610.75 J/mol×K 1116.79 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
>CH- 1
-O- (nonring) 3
>C=O (nonring) 3
-CH2- 2
>C< (ring) 2
-CH3 6
>CH- (ring) 7
-CH2- (ring) 8

Similar Compounds

Cholan-24-oic acid, 3,7,12-tris(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,7«alpha»,12«alpha»)-. Cholan-24-oic acid, 3,7,12-tris(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,7«beta»,12«alpha»)-. 3«alpha»,7«alpha»,12«beta»-Trihydroxy-5«beta»-cholanoic acid, acetate-methyl ester. 3«alpha»,7«beta»,12«beta»-Trihydroxy-5«beta»-cholanoic acid, acetate-methyl ester. 24-Norcholan-23-oic acid, 3,12-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,12«alpha»)-. Homocholic acid, acetate-methyl ester. Norcholic acid, acetate-methyl ester. Cholan-24-oic acid, 3,7-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,7«alpha»)-. Cholan-24-oic acid, 3,7-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,7«beta»)-. Isoursodeoxycholic acid, acetate-methyl ester. Isochenodeoxycholic acid, acetate-methyl ester. (20RS)-3.beta.-Acetoxylupan-29-al. Isobornyl caprate. Isobornyl laureate. 4,4-Dimethylcholestanol acetate.

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